2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide

C32H39Cl2N3O8S — CID 132759351

About 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132759351) has the molecular formula C32H39Cl2N3O8S and a molecular weight of 696.65 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132759351
• Molecular Formula: C32H39Cl2N3O8S
• Molecular Weight: 696.65 g/mol
• Exact Mass: 695.18
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H39Cl2N3O8S/c1-8-26(32(39)35-20(2)3)36(18-21-9-12-24(33)25(34)15-21)31(38)19-37(27-16-22(42-4)10-13-28(27)43-5)46(40,41)23-11-14-29(44-6)30(17-23)45-7/h9-17,20,26H,8,18-19H2,1-7H3,(H,35,39)
• InChIKey: HUEUBMZHRSBQBP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132759351) is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is HUEUBMZHRSBQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O8S/c1-8-26(32(39)35-20(2)3)36(18-21-9-12-24(33)25(34)15-21)31(38)19-37(27-16-22(42-4)10-13-28(27)43-5)46(40,41)23-11-14-29(44-6)30(17-23)45-7/h9-17,20,26H,8,18-19H2,1-7H3,(H,35,39).

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

2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 696.65 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132759351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).