2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide

C28H31ClN4O5S — CID 91540401

IUPAC2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCN(C)C)(c1ccccc1)n1c(=O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H31ClN4O5S/c1-5-28(20-9-7-6-8-10-20,26(34)30-17-18-31(2)3)32-25-19-21(29)11-16-24(25)33(27(32)35)39(36,37)23-14-12-22(38-4)13-15-23/h6-16,19H,5,17-18H2,1-4H3,(H,30,34)
InChIKeyDFXMTKHXBOLJJB-UHFFFAOYSA-N
MW571.10 g/mol
LogP3.53
Rot. Bonds10

About 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide

2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide (PubChem CID 91540401) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide
PubChem CID91540401
Molecular FormulaC28H31ClN4O5S
Molecular Weight571.10 g/mol
Exact Mass570.17
IUPAC Name2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCN(C)C)(c1ccccc1)n1c(=O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H31ClN4O5S/c1-5-28(20-9-7-6-8-10-20,26(34)30-17-18-31(2)3)32-25-19-21(29)11-16-24(25)33(27(32)35)39(36,37)23-14-12-22(38-4)13-15-23/h6-16,19H,5,17-18H2,1-4H3,(H,30,34)
InChIKeyDFXMTKHXBOLJJB-UHFFFAOYSA-N
XLogP3.53
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 66755284
N-[(2S)-butan-2-yl]-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetamide
CID 7296813
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66755157
3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755333
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42755338
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66754702
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
CID 66754950
2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
CID 90293416
5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755563
2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68690106
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
CID 66755658
1-acetyl-3-(4-chlorophenyl)sulfonylbenzimidazol-2-one
CID 4667921

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide?
The IUPAC name of 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide (CID 91540401) is 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide.
What is the SMILES notation for 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide?
The canonical SMILES for 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide is CCC(C(=O)NCCN(C)C)(c1ccccc1)n1c(=O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide?
The InChIKey is DFXMTKHXBOLJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-5-28(20-9-7-6-8-10-20,26(34)30-17-18-31(2)3)32-25-19-21(29)11-16-24(25)33(27(32)35)39(36,37)23-14-12-22(38-4)13-15-23/h6-16,19H,5,17-18H2,1-4H3,(H,30,34).
What are the key properties of 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide?
2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide has a molecular weight of 571.10 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 91540401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).