4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide

C25H27ClN2O5S — CID 93486831

IUPAC4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-15-7-6-8-21(16(15)2)28-34(30,31)24-14-19(9-11-20(24)26)25(29)27-17(3)18-10-12-22(32-4)23(13-18)33-5/h6-14,17,28H,1-5H3,(H,27,29)/t17-/m0/s1
InChIKeyBFLXMXPLIIRHGB-KRWDZBQOSA-N
MW503.02 g/mol
LogP5.27
Rot. Bonds8

About 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide

4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide (PubChem CID 93486831) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide
PubChem CID93486831
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-15-7-6-8-21(16(15)2)28-34(30,31)24-14-19(9-11-20(24)26)25(29)27-17(3)18-10-12-22(32-4)23(13-18)33-5/h6-14,17,28H,1-5H3,(H,27,29)/t17-/m0/s1
InChIKeyBFLXMXPLIIRHGB-KRWDZBQOSA-N
XLogP5.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 30398276
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 92646861
4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 94013133
4-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 94013134
4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132617871
3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 30389944
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 93486374
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[(1S)-1-phenylethyl]benzamide
CID 126388612
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 92685251
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1R)-1-phenylpropyl]benzamide
CID 99954512
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-(1-phenylpropyl)benzamide
CID 132613677
4-(benzenesulfonamido)-3-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94020081

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide (CID 93486831) is 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide is COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC.
What is the InChIKey of 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide?
The InChIKey is BFLXMXPLIIRHGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-15-7-6-8-21(16(15)2)28-34(30,31)24-14-19(9-11-20(24)26)25(29)27-17(3)18-10-12-22(32-4)23(13-18)33-5/h6-14,17,28H,1-5H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide?
4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide has a molecular weight of 503.02 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 93486831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).