2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C27H31ClN2O5S — CID 125078858

IUPAC2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H31ClN2O5S/c1-17-13-19(3)24(14-18(17)2)20(4)29-27(31)16-30(22-9-7-21(28)8-10-22)36(32,33)23-11-12-25(34-5)26(15-23)35-6/h7-15,20H,16H2,1-6H3,(H,29,31)/t20-/m1/s1
InChIKeyDLWCCOJBJKTBCO-HXUWFJFHSA-N
MW531.07 g/mol
LogP5.36
Rot. Bonds9

About 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 125078858) has the molecular formula C27H31ClN2O5S and a molecular weight of 531.07 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID125078858
Molecular FormulaC27H31ClN2O5S
Molecular Weight531.07 g/mol
Exact Mass530.16
IUPAC Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H31ClN2O5S/c1-17-13-19(3)24(14-18(17)2)20(4)29-27(31)16-30(22-9-7-21(28)8-10-22)36(32,33)23-11-12-25(34-5)26(15-23)35-6/h7-15,20H,16H2,1-6H3,(H,29,31)/t20-/m1/s1
InChIKeyDLWCCOJBJKTBCO-HXUWFJFHSA-N
XLogP5.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.07
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647187
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125084351
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401323
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125078051
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125085697
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186210
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 92647383
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906271
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 125078858) is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is DLWCCOJBJKTBCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31ClN2O5S/c1-17-13-19(3)24(14-18(17)2)20(4)29-27(31)16-30(22-9-7-21(28)8-10-22)36(32,33)23-11-12-25(34-5)26(15-23)35-6/h7-15,20H,16H2,1-6H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 531.07 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 125078858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).