N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide

C29H35N5O7S2 — CID 143645803

About N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide

N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide (PubChem CID 143645803) has the molecular formula C29H35N5O7S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
• PubChem CID: 143645803
• Molecular Formula: C29H35N5O7S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.20
• IUPAC Name: N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)CCCC(=O)NO)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H35N5O7S2/c1-21-10-12-22(13-11-21)29(36)32-43(40,41)25-14-15-26(27(19-25)34(38)39)30-23(20-42-24-7-4-3-5-8-24)16-18-33(2)17-6-9-28(35)31-37/h3-5,7-8,10-15,19,23,30,37H,6,9,16-18,20H2,1-2H3,(H,31,35)(H,32,36)/t23-/m1/s1
• InChIKey: LFSJPRVQCHURRE-HSZRJFAPSA-N
• XLogP: 4.20
• TPSA: 170.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide?

The IUPAC name of N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide (CID 143645803) is N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide?

The canonical SMILES for N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide is Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)CCCC(=O)NO)CSc3ccccc3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide?

The InChIKey is LFSJPRVQCHURRE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35N5O7S2/c1-21-10-12-22(13-11-21)29(36)32-43(40,41)25-14-15-26(27(19-25)34(38)39)30-23(20-42-24-7-4-3-5-8-24)16-18-33(2)17-6-9-28(35)31-37/h3-5,7-8,10-15,19,23,30,37H,6,9,16-18,20H2,1-2H3,(H,31,35)(H,32,36)/t23-/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide?

N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide has a molecular weight of 629.76 g/mol, XLogP of 4.20, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide is sourced from PubChem (CID 143645803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).