N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide

C39H49N7O5S2 — CID 142684004

About N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide

N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 142684004) has the molecular formula C39H49N7O5S2 and a molecular weight of 760.00 g/mol. Its IUPAC name is N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 142684004
• Molecular Formula: C39H49N7O5S2
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.32
• IUPAC Name: N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: CC(C)Nc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3N[C@H](CCN(C)C)CSc3ccccc3)cc2)CC1
• InChI: InChI=1S/C39H49N7O5S2/c1-29(2)40-35-14-9-8-11-31(35)27-44-23-25-45(26-24-44)33-19-17-30(18-20-33)39(47)42-53(50,51)37-16-10-15-36(46(48)49)38(37)41-32(21-22-43(3)4)28-52-34-12-6-5-7-13-34/h5-20,29,32,40-41H,21-28H2,1-4H3,(H,42,47)/t32-/m1/s1
• InChIKey: CSOVOIHYDYLSSW-JGCGQSQUSA-N
• XLogP: 6.38
• TPSA: 140.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide (CID 142684004) is N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide is CC(C)Nc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3N[C@H](CCN(C)C)CSc3ccccc3)cc2)CC1.

What is the InChIKey of N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is CSOVOIHYDYLSSW-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H49N7O5S2/c1-29(2)40-35-14-9-8-11-31(35)27-44-23-25-45(26-24-44)33-19-17-30(18-20-33)39(47)42-53(50,51)37-16-10-15-36(46(48)49)38(37)41-32(21-22-43(3)4)28-52-34-12-6-5-7-13-34/h5-20,29,32,40-41H,21-28H2,1-4H3,(H,42,47)/t32-/m1/s1.

What are the key properties of N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide?

N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 760.00 g/mol, XLogP of 6.38, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 142684004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).