N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide

C32H39Cl2N3O6S — CID 132758471

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (PubChem CID 132758471) has the molecular formula C32H39Cl2N3O6S and a molecular weight of 664.65 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
• PubChem CID: 132758471
• Molecular Formula: C32H39Cl2N3O6S
• Molecular Weight: 664.65 g/mol
• Exact Mass: 663.19
• IUPAC Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C32H39Cl2N3O6S/c1-20-13-21(2)15-24(14-20)37(44(40,41)25-10-12-28(42-7)29(17-25)43-8)19-30(38)36(22(3)31(39)35-32(4,5)6)18-23-9-11-26(33)27(34)16-23/h9-17,22H,18-19H2,1-8H3,(H,35,39)
• InChIKey: TWCVLHCKUMZGII-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (CID 132758471) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?

The InChIKey is TWCVLHCKUMZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O6S/c1-20-13-21(2)15-24(14-20)37(44(40,41)25-10-12-28(42-7)29(17-25)43-8)19-30(38)36(22(3)31(39)35-32(4,5)6)18-23-9-11-26(33)27(34)16-23/h9-17,22H,18-19H2,1-8H3,(H,35,39).

What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide has a molecular weight of 664.65 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132758471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).