2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C26H35ClN2O4S — CID 30401454

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 30401454) has the molecular formula C26H35ClN2O4S and a molecular weight of 507.10 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• PubChem CID: 30401454
• Molecular Formula: C26H35ClN2O4S
• Molecular Weight: 507.10 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1Cl
• InChI: InChI=1S/C26H35ClN2O4S/c1-17-13-19(3)23(14-18(17)2)20(4)28-26(30)16-29(21-9-7-6-8-10-21)34(31,32)22-11-12-25(33-5)24(27)15-22/h11-15,20-21H,6-10,16H2,1-5H3,(H,28,30)/t20-/m0/s1
• InChIKey: YTJSHULUHAVZEO-FQEVSTJZSA-N
• XLogP: 5.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.10
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 30401454) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1Cl.

What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The InChIKey is YTJSHULUHAVZEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35ClN2O4S/c1-17-13-19(3)23(14-18(17)2)20(4)28-26(30)16-29(21-9-7-6-8-10-21)34(31,32)22-11-12-25(33-5)24(27)15-22/h11-15,20-21H,6-10,16H2,1-5H3,(H,28,30)/t20-/m0/s1.

What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 507.10 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).