(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

C27H29ClN4O7S — CID 100613573

About (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100613573) has the molecular formula C27H29ClN4O7S and a molecular weight of 589.07 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
• PubChem CID: 100613573
• Molecular Formula: C27H29ClN4O7S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.14
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H29ClN4O7S/c1-18-8-13-24(15-25(18)32(35)36)40(37,38)31(22-9-11-23(39-4)12-10-22)17-26(33)30(19(2)27(34)29-3)16-20-6-5-7-21(28)14-20/h5-15,19H,16-17H2,1-4H3,(H,29,34)/t19-/m0/s1
• InChIKey: NCAWPRBPVRTXCN-IBGZPJMESA-N
• XLogP: 3.92
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100613573) is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?

The InChIKey is NCAWPRBPVRTXCN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClN4O7S/c1-18-8-13-24(15-25(18)32(35)36)40(37,38)31(22-9-11-23(39-4)12-10-22)17-26(33)30(19(2)27(34)29-3)16-20-6-5-7-21(28)14-20/h5-15,19H,16-17H2,1-4H3,(H,29,34)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 589.07 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100613573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).