[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane

C21H25Cl2FN6O4S — CID 161186653

IUPAC[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
SMILESC.C[C@H](COC(=O)NCCCn1cnnn1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2FN6O4S.CH4/c1-14(12-33-20(30)24-9-2-10-28-13-25-26-27-28)29(19-11-16(22)5-8-18(19)23)34(31,32)17-6-3-15(21)4-7-17;/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,30);1H4/t14-;/m1./s1
InChIKeyUTDYZXPQGXOVAJ-PFEQFJNWSA-N
MW547.44 g/mol
LogP4.16
Rot. Bonds10

About [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane

[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane (PubChem CID 161186653) has the molecular formula C21H25Cl2FN6O4S and a molecular weight of 547.44 g/mol. Its IUPAC name is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane.

Molecular Properties

Compound Name[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
PubChem CID161186653
Molecular FormulaC21H25Cl2FN6O4S
Molecular Weight547.44 g/mol
Exact Mass546.10
IUPAC Name[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
SMILESC.C[C@H](COC(=O)NCCCn1cnnn1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2FN6O4S.CH4/c1-14(12-33-20(30)24-9-2-10-28-13-25-26-27-28)29(19-11-16(22)5-8-18(19)23)34(31,32)17-6-3-15(21)4-7-17;/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,30);1H4/t14-;/m1./s1
InChIKeyUTDYZXPQGXOVAJ-PFEQFJNWSA-N
XLogP4.16
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
CID 157477834
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(3,3-diphenylpropyl)propanamide;methane
CID 158926383
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
CID 141028061
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 22275752
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-[2-(2,6-dichlorophenyl)ethyl]propanamide
CID 23401815
[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
CID 25263496
[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-ethyl-N-(3-imidazol-1-ylpropyl)carbamate
CID 25032613
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
CID 142014045
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane (CID 161186653) is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane.
What is the SMILES notation for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The canonical SMILES for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane is C.C[C@H](COC(=O)NCCCn1cnnn1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The InChIKey is UTDYZXPQGXOVAJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O4S.CH4/c1-14(12-33-20(30)24-9-2-10-28-13-25-26-27-28)29(19-11-16(22)5-8-18(19)23)34(31,32)17-6-3-15(21)4-7-17;/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,30);1H4/t14-;/m1./s1.
What are the key properties of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane has a molecular weight of 547.44 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane is sourced from PubChem (CID 161186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).