2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide

C26H29ClN2O4S2 — CID 94861524

IUPAC2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(SC)cc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C26H29ClN2O4S2/c1-17-6-13-24(33-4)25(14-17)35(31,32)29(21-10-7-18(2)23(27)15-21)16-26(30)28-19(3)20-8-11-22(34-5)12-9-20/h6-15,19H,16H2,1-5H3,(H,28,30)/t19-/m1/s1
InChIKeyZQHQCTDHCNYPNE-LJQANCHMSA-N
MW533.12 g/mol
LogP5.76
Rot. Bonds9

About 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 94861524) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID94861524
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC Name2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(SC)cc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C26H29ClN2O4S2/c1-17-6-13-24(33-4)25(14-17)35(31,32)29(21-10-7-18(2)23(27)15-21)16-26(30)28-19(3)20-8-11-22(34-5)12-9-20/h6-15,19H,16H2,1-5H3,(H,28,30)/t19-/m1/s1
InChIKeyZQHQCTDHCNYPNE-LJQANCHMSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 94861515
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401524
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872424
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94861508
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906271
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547217
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30307440
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28548160
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43885290
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872670
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 94861525
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94864077

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 94861524) is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(SC)cc1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is ZQHQCTDHCNYPNE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-17-6-13-24(33-4)25(14-17)35(31,32)29(21-10-7-18(2)23(27)15-21)16-26(30)28-19(3)20-8-11-22(34-5)12-9-20/h6-15,19H,16H2,1-5H3,(H,28,30)/t19-/m1/s1.
What are the key properties of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 533.12 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 94861524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).