(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C30H35Cl2N3O4S — CID 100584874

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100584874) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 100584874
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-6-22(4)33-30(37)23(5)34(18-24-13-14-26(31)27(32)17-24)29(36)19-35(28-15-12-20(2)16-21(28)3)40(38,39)25-10-8-7-9-11-25/h7-17,22-23H,6,18-19H2,1-5H3,(H,33,37)/t22-,23+/m0/s1
• InChIKey: WZJDLZHUDIEVMD-XZOQPEGZSA-N
• XLogP: 6.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100584874) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is WZJDLZHUDIEVMD-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-6-22(4)33-30(37)23(5)34(18-24-13-14-26(31)27(32)17-24)29(36)19-35(28-15-12-20(2)16-21(28)3)40(38,39)25-10-8-7-9-11-25/h7-17,22-23H,6,18-19H2,1-5H3,(H,33,37)/t22-,23+/m0/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 604.60 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100584874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).