N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

C50H59ClN8O8S2 — CID 25225041

About N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 25225041) has the molecular formula C50H59ClN8O8S2 and a molecular weight of 999.66 g/mol. Its IUPAC name is N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 25225041
• Molecular Formula: C50H59ClN8O8S2
• Molecular Weight: 999.66 g/mol
• Exact Mass: 998.36
• IUPAC Name: N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)c(NC(=O)CCCCCCC(=O)NO)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C50H59ClN8O8S2/c1-56(2)27-26-40(35-68-41-13-6-5-7-14-41)52-44-24-23-42(33-47(44)59(64)65)69(66,67)55-50(62)37-20-25-46(45(32-37)53-48(60)16-8-3-4-9-17-49(61)54-63)58-30-28-57(29-31-58)34-38-12-10-11-15-43(38)36-18-21-39(51)22-19-36/h5-7,10-15,18-25,32-33,40,52,63H,3-4,8-9,16-17,26-31,34-35H2,1-2H3,(H,53,60)(H,54,61)(H,55,62)/t40-/m1/s1
• InChIKey: WASCFEHRCBASDJ-RRHRGVEJSA-N
• XLogP: 8.67
• TPSA: 206.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.66
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 25225041) is N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)c(NC(=O)CCCCCCC(=O)NO)c2)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is WASCFEHRCBASDJ-RRHRGVEJSA-N. The full InChI is InChI=1S/C50H59ClN8O8S2/c1-56(2)27-26-40(35-68-41-13-6-5-7-14-41)52-44-24-23-42(33-47(44)59(64)65)69(66,67)55-50(62)37-20-25-46(45(32-37)53-48(60)16-8-3-4-9-17-49(61)54-63)58-30-28-57(29-31-58)34-38-12-10-11-15-43(38)36-18-21-39(51)22-19-36/h5-7,10-15,18-25,32-33,40,52,63H,3-4,8-9,16-17,26-31,34-35H2,1-2H3,(H,53,60)(H,54,61)(H,55,62)/t40-/m1/s1.

What are the key properties of N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?

N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 999.66 g/mol, XLogP of 8.67, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-5-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 25225041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).