N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide

C44H49ClN8O4S2 — CID 131976459

About N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide

N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 131976459) has the molecular formula C44H49ClN8O4S2 and a molecular weight of 853.52 g/mol. Its IUPAC name is N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
• PubChem CID: 131976459
• Molecular Formula: C44H49ClN8O4S2
• Molecular Weight: 853.52 g/mol
• Exact Mass: 852.30
• IUPAC Name: N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
• SMILES: O=S(=O)(Nc1n[nH]c2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(NO)c1
• InChI: InChI=1S/C44H49ClN8O4S2/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)30-52-20-22-53(23-21-52)36-14-16-40-42(28-36)47-48-44(40)50-59(55,56)38-15-17-41(43(29-38)49-54)46-35(18-19-51-24-26-57-27-25-51)31-58-37-7-2-1-3-8-37/h1-17,28-29,35,46,49,54H,18-27,30-31H2,(H2,47,48,50)/t35-/m1/s1
• InChIKey: MSYVXNPBDRLQLI-PGUFJCEWSA-N
• XLogP: 8.10
• TPSA: 138.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.52
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (CID 131976459) is N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is O=S(=O)(Nc1n[nH]c2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(NO)c1.

What is the InChIKey of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?

The InChIKey is MSYVXNPBDRLQLI-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H49ClN8O4S2/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)30-52-20-22-53(23-21-52)36-14-16-40-42(28-36)47-48-44(40)50-59(55,56)38-15-17-41(43(29-38)49-54)46-35(18-19-51-24-26-57-27-25-51)31-58-37-7-2-1-3-8-37/h1-17,28-29,35,46,49,54H,18-27,30-31H2,(H2,47,48,50)/t35-/m1/s1.

What are the key properties of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?

N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 853.52 g/mol, XLogP of 8.10, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1H-indazol-3-yl]-3-(hydroxyamino)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 131976459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).