2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide

C30H29ClN2O5S2 — CID 5021782

IUPAC2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5S2/c1-21-17-22(20-39-25-7-5-4-6-8-25)9-15-27(21)32-30(34)19-33(24-12-10-23(31)11-13-24)40(35,36)26-14-16-28(37-2)29(18-26)38-3/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyTVNLQTVOWCVZPE-UHFFFAOYSA-N
MW597.16 g/mol
LogP6.79
Rot. Bonds11

About 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 5021782) has the molecular formula C30H29ClN2O5S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID5021782
Molecular FormulaC30H29ClN2O5S2
Molecular Weight597.16 g/mol
Exact Mass596.12
IUPAC Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5S2/c1-21-17-22(20-39-25-7-5-4-6-8-25)9-15-27(21)32-30(34)19-33(24-12-10-23(31)11-13-24)40(35,36)26-14-16-28(37-2)29(18-26)38-3/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyTVNLQTVOWCVZPE-UHFFFAOYSA-N
XLogP6.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880423
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880206
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 27042991
N-(2-bromophenyl)-2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 1241981
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43896921
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 3996384
N-(5-chloro-2-phenoxyphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126278871
N-(5-chloro-2-methylphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1006755
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43879930

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide (CID 5021782) is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is TVNLQTVOWCVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5S2/c1-21-17-22(20-39-25-7-5-4-6-8-25)9-15-27(21)32-30(34)19-33(24-12-10-23(31)11-13-24)40(35,36)26-14-16-28(37-2)29(18-26)38-3/h4-18H,19-20H2,1-3H3,(H,32,34).
What are the key properties of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 597.16 g/mol, XLogP of 6.79, 11 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-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 5021782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).