2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide

C26H29ClN2O5S2 — CID 94861515

IUPAC2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(SC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl
InChIInChI=1S/C26H29ClN2O5S2/c1-17-6-12-24(34-4)25(14-17)36(31,32)29(20-9-13-23(33-3)22(27)15-20)16-26(30)28-18(2)19-7-10-21(35-5)11-8-19/h6-15,18H,16H2,1-5H3,(H,28,30)/t18-/m0/s1
InChIKeyYRWBCBZMLSUXID-SFHVURJKSA-N
MW549.11 g/mol
LogP5.46
Rot. Bonds10

About 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide

2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 94861515) has the molecular formula C26H29ClN2O5S2 and a molecular weight of 549.11 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID94861515
Molecular FormulaC26H29ClN2O5S2
Molecular Weight549.11 g/mol
Exact Mass548.12
IUPAC Name2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(SC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl
InChIInChI=1S/C26H29ClN2O5S2/c1-17-6-12-24(34-4)25(14-17)36(31,32)29(20-9-13-23(33-3)22(27)15-20)16-26(30)28-18(2)19-7-10-21(35-5)11-8-19/h6-15,18H,16H2,1-5H3,(H,28,30)/t18-/m0/s1
InChIKeyYRWBCBZMLSUXID-SFHVURJKSA-N
XLogP5.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 94861524
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94861508
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872424
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401524
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30307440
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906271
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43885290
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-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94864077
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28548160
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872670
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915286

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 94861515) is 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide is COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(SC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is YRWBCBZMLSUXID-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClN2O5S2/c1-17-6-12-24(34-4)25(14-17)36(31,32)29(20-9-13-23(33-3)22(27)15-20)16-26(30)28-18(2)19-7-10-21(35-5)11-8-19/h6-15,18H,16H2,1-5H3,(H,28,30)/t18-/m0/s1.
What are the key properties of 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 549.11 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 94861515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).