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

C39H48N6O5S3 — CID 67251835

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

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide (PubChem CID 67251835) has the molecular formula C39H48N6O5S3 and a molecular weight of 777.05 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide
• PubChem CID: 67251835
• Molecular Formula: C39H48N6O5S3
• Molecular Weight: 777.05 g/mol
• Exact Mass: 776.28
• IUPAC Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide
• SMILES: CC(C)Sc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C39H48N6O5S3/c1-29(2)52-38-13-9-8-10-31(38)27-43-22-24-44(25-23-43)33-16-14-30(15-17-33)39(46)41-53(49,50)35-18-19-36(37(26-35)45(47)48)40-32(20-21-42(3)4)28-51-34-11-6-5-7-12-34/h5-19,26,29,32,40H,20-25,27-28H2,1-4H3,(H,41,46)/t32-/m1/s1
• InChIKey: GMHRNZOPJUSQHA-JGCGQSQUSA-N
• XLogP: 7.06
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.05
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
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-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide (CID 67251835) is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide is CC(C)Sc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.

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

The InChIKey is GMHRNZOPJUSQHA-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H48N6O5S3/c1-29(2)52-38-13-9-8-10-31(38)27-43-22-24-44(25-23-43)33-16-14-30(15-17-33)39(46)41-53(49,50)35-18-19-36(37(26-35)45(47)48)40-32(20-21-42(3)4)28-51-34-11-6-5-7-12-34/h5-19,26,29,32,40H,20-25,27-28H2,1-4H3,(H,41,46)/t32-/m1/s1.

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

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide has a molecular weight of 777.05 g/mol, XLogP of 7.06, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 67251835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).