tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate

C30H33Cl2N3O5S — CID 166353652

IUPACtert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1Cl
InChIInChI=1S/C30H33Cl2N3O5S/c1-30(2,3)40-29(37)35-17-15-21(16-18-35)20-5-10-24(11-6-20)33-28(36)22-7-14-26(32)27(19-22)41(38,39)34(4)25-12-8-23(31)9-13-25/h5-14,19,21H,15-18H2,1-4H3,(H,33,36)
InChIKeyCQCLYOBNMCVEKQ-UHFFFAOYSA-N
MW618.58 g/mol
LogP7.19
Rot. Bonds6

About tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 166353652) has the molecular formula C30H33Cl2N3O5S and a molecular weight of 618.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
PubChem CID166353652
Molecular FormulaC30H33Cl2N3O5S
Molecular Weight618.58 g/mol
Exact Mass617.15
IUPAC Nametert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1Cl
InChIInChI=1S/C30H33Cl2N3O5S/c1-30(2,3)40-29(37)35-17-15-21(16-18-35)20-5-10-24(11-6-20)33-28(36)22-7-14-26(32)27(19-22)41(38,39)34(4)25-12-8-23(31)9-13-25/h5-14,19,21H,15-18H2,1-4H3,(H,33,36)
InChIKeyCQCLYOBNMCVEKQ-UHFFFAOYSA-N
XLogP7.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
2-chloro-N-(4-chlorophenyl)-N-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 2460524
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]-N-(2,3,4-trifluorophenyl)benzamide
CID 3439145
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
4-chloro-N-[4-(cyclopropylcarbamoylamino)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55532770
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate (CID 166353652) is tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate is CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1Cl.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is CQCLYOBNMCVEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O5S/c1-30(2,3)40-29(37)35-17-15-21(16-18-35)20-5-10-24(11-6-20)33-28(36)22-7-14-26(32)27(19-22)41(38,39)34(4)25-12-8-23(31)9-13-25/h5-14,19,21H,15-18H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 618.58 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 166353652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).