2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

C25H27ClN2O6S — CID 92647187

IUPAC2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H27ClN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyZYQMLEHAQFPDGD-KRWDZBQOSA-N
MW519.02 g/mol
LogP4.44
Rot. Bonds10

About 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 92647187) has the molecular formula C25H27ClN2O6S and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID92647187
Molecular FormulaC25H27ClN2O6S
Molecular Weight519.02 g/mol
Exact Mass518.13
IUPAC Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H27ClN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyZYQMLEHAQFPDGD-KRWDZBQOSA-N
XLogP4.44
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 46771368
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92674265
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133251683
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125060392
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94862246
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125078858
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 23519212

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (CID 92647187) is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is ZYQMLEHAQFPDGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 519.02 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 92647187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).