(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide

C35H43Cl2N3O8S — CID 100585696

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide (PubChem CID 100585696) has the molecular formula C35H43Cl2N3O8S and a molecular weight of 736.72 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide
• PubChem CID: 100585696
• Molecular Formula: C35H43Cl2N3O8S
• Molecular Weight: 736.72 g/mol
• Exact Mass: 735.21
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H43Cl2N3O8S/c1-6-29(35(42)38-23-11-8-7-9-12-23)39(21-26-27(36)13-10-14-28(26)37)34(41)22-40(30-19-24(45-2)15-17-31(30)46-3)49(43,44)25-16-18-32(47-4)33(20-25)48-5/h10,13-20,23,29H,6-9,11-12,21-22H2,1-5H3,(H,38,42)/t29-/m0/s1
• InChIKey: MXODMRRFFHDVHQ-LJAQVGFWSA-N
• XLogP: 6.48
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide (CID 100585696) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide?

The InChIKey is MXODMRRFFHDVHQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H43Cl2N3O8S/c1-6-29(35(42)38-23-11-8-7-9-12-23)39(21-26-27(36)13-10-14-28(26)37)34(41)22-40(30-19-24(45-2)15-17-31(30)46-3)49(43,44)25-16-18-32(47-4)33(20-25)48-5/h10,13-20,23,29H,6-9,11-12,21-22H2,1-5H3,(H,38,42)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide has a molecular weight of 736.72 g/mol, XLogP of 6.48, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).