tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate

C81H91Cl5F5N11O21S5 — CID 167559809

IUPACtert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.CS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.Cn1cnc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(Cl)c(F)c3)C2)c1.Cn1cnc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Oc1ccc(Cl)c(F)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H25ClFN5O5S.C18H17ClFNO4S.C16H17ClFN3O4S.C14H17ClFNO4S.C13H15ClFNO4S/c1-20(2,3)32-19(29)27-8-7-26(33(30,31)17-11-25(4)12-23-17)10-16(27)18(28)24-13-5-6-14(21)15(22)9-13;19-16-9-8-14(11-17(16)20)25-18(22)13-5-4-10-21(12-13)26(23,24)15-6-2-1-3-7-15;1-20-9-15(19-10-20)26(23,24)21-6-2-3-11(8-21)16(22)25-12-4-5-13(17)14(18)7-12;1-2-22(19,20)17-7-3-4-10(9-17)14(18)21-11-5-6-12(15)13(16)8-11;1-21(18,19)16-6-2-3-9(8-16)13(17)20-10-4-5-11(14)12(15)7-10/h5-6,9,11-12,16H,7-8,10H2,1-4H3,(H,24,28);1-3,6-9,11,13H,4-5,10,12H2;4-5,7,9-11H,2-3,6,8H2,1H3;5-6,8,10H,2-4,7,9H2,1H3;4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDMPMIWFHKXYLRO-UHFFFAOYSA-N
MW1987.26 g/mol
LogP12.67
Rot. Bonds19

About tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate

tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 167559809) has the molecular formula C81H91Cl5F5N11O21S5 and a molecular weight of 1987.26 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
PubChem CID167559809
Molecular FormulaC81H91Cl5F5N11O21S5
Molecular Weight1987.26 g/mol
Exact Mass1983.34
IUPAC Nametert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.CS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.Cn1cnc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(Cl)c(F)c3)C2)c1.Cn1cnc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Oc1ccc(Cl)c(F)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H25ClFN5O5S.C18H17ClFNO4S.C16H17ClFN3O4S.C14H17ClFNO4S.C13H15ClFNO4S/c1-20(2,3)32-19(29)27-8-7-26(33(30,31)17-11-25(4)12-23-17)10-16(27)18(28)24-13-5-6-14(21)15(22)9-13;19-16-9-8-14(11-17(16)20)25-18(22)13-5-4-10-21(12-13)26(23,24)15-6-2-1-3-7-15;1-20-9-15(19-10-20)26(23,24)21-6-2-3-11(8-21)16(22)25-12-4-5-13(17)14(18)7-12;1-2-22(19,20)17-7-3-4-10(9-17)14(18)21-11-5-6-12(15)13(16)8-11;1-21(18,19)16-6-2-3-9(8-16)13(17)20-10-4-5-11(14)12(15)7-10/h5-6,9,11-12,16H,7-8,10H2,1-4H3,(H,24,28);1-3,6-9,11,13H,4-5,10,12H2;4-5,7,9-11H,2-3,6,8H2,1H3;5-6,8,10H,2-4,7,9H2,1H3;4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDMPMIWFHKXYLRO-UHFFFAOYSA-N
XLogP12.67
TPSA386.38 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001987.26
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate with MolForge

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Related Compounds

benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane
CID 167698660
(3S)-N-(4-chloro-3-fluorophenyl)-1-cyclohexylsulfonylpiperidine-3-carboxamide;(3S)-N-(4-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide;3-N-(4-chloro-3-fluorophenyl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide;(3S)-N-(4-chloro-3-fluorophenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 167572439
N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide
CID 146336709
N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958655
(3R)-N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710886
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
N-(3,4-dimethylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958671
N-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958662
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 50794707
N-(4-ethoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085419
(3R)-N-(4-chloro-2-methylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92725572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate (CID 167559809) is tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate is CCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.CS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)c(F)c2)C1.Cn1cnc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(Cl)c(F)c3)C2)c1.Cn1cnc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Oc1ccc(Cl)c(F)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is DMPMIWFHKXYLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O5S.C18H17ClFNO4S.C16H17ClFN3O4S.C14H17ClFNO4S.C13H15ClFNO4S/c1-20(2,3)32-19(29)27-8-7-26(33(30,31)17-11-25(4)12-23-17)10-16(27)18(28)24-13-5-6-14(21)15(22)9-13;19-16-9-8-14(11-17(16)20)25-18(22)13-5-4-10-21(12-13)26(23,24)15-6-2-1-3-7-15;1-20-9-15(19-10-20)26(23,24)21-6-2-3-11(8-21)16(22)25-12-4-5-13(17)14(18)7-12;1-2-22(19,20)17-7-3-4-10(9-17)14(18)21-11-5-6-12(15)13(16)8-11;1-21(18,19)16-6-2-3-9(8-16)13(17)20-10-4-5-11(14)12(15)7-10/h5-6,9,11-12,16H,7-8,10H2,1-4H3,(H,24,28);1-3,6-9,11,13H,4-5,10,12H2;4-5,7,9-11H,2-3,6,8H2,1H3;5-6,8,10H,2-4,7,9H2,1H3;4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 1987.26 g/mol, XLogP of 12.67, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 167559809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).