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

C42H45FN6O5S2 — CID 54575991

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

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (PubChem CID 54575991) has the molecular formula C42H45FN6O5S2 and a molecular weight of 796.99 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
• PubChem CID: 54575991
• Molecular Formula: C42H45FN6O5S2
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.29
• IUPAC Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C42H45FN6O5S2/c1-46(2)22-21-34(30-55-35-14-7-4-8-15-35)44-39-19-18-36(28-41(39)49(51)52)56(53,54)45-42(50)32-17-20-40(38(43)27-32)48-25-23-47(24-26-48)29-33-13-9-10-16-37(33)31-11-5-3-6-12-31/h3-20,27-28,34,44H,21-26,29-30H2,1-2H3,(H,45,50)/t34-/m1/s1
• InChIKey: UQZHAQATWBSHTI-UUWRZZSWSA-N
• XLogP: 7.37
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (CID 54575991) is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-].

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

The InChIKey is UQZHAQATWBSHTI-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H45FN6O5S2/c1-46(2)22-21-34(30-55-35-14-7-4-8-15-35)44-39-19-18-36(28-41(39)49(51)52)56(53,54)45-42(50)32-17-20-40(38(43)27-32)48-25-23-47(24-26-48)29-33-13-9-10-16-37(33)31-11-5-3-6-12-31/h3-20,27-28,34,44H,21-26,29-30H2,1-2H3,(H,45,50)/t34-/m1/s1.

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

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide has a molecular weight of 796.99 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 54575991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).