3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C43H55N7O6S2 — CID 70159790

IUPAC3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN3CCN(C)CC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(CCN2CCN(C)CC2)cc1
InChIInChI=1S/C43H55N7O6S2/c1-46-22-26-48(27-23-46)20-7-8-36(32-57-37-9-5-4-6-10-37)44-40-18-16-38(31-41(40)50(52)53)58(54,55)45-43(51)35-15-17-39(42(30-35)56-3)34-13-11-33(12-14-34)19-21-49-28-24-47(2)25-29-49/h4-6,9-18,30-31,36,44H,7-8,19-29,32H2,1-3H3,(H,45,51)/t36-/m1/s1
InChIKeyDZWSITQJABLGDB-PSXMRANNSA-N
MW830.09 g/mol
LogP5.78
Rot. Bonds18

About 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 70159790) has the molecular formula C43H55N7O6S2 and a molecular weight of 830.09 g/mol. Its IUPAC name is 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID70159790
Molecular FormulaC43H55N7O6S2
Molecular Weight830.09 g/mol
Exact Mass829.37
IUPAC Name3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN3CCN(C)CC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(CCN2CCN(C)CC2)cc1
InChIInChI=1S/C43H55N7O6S2/c1-46-22-26-48(27-23-46)20-7-8-36(32-57-37-9-5-4-6-10-37)44-40-18-16-38(31-41(40)50(52)53)58(54,55)45-43(51)35-15-17-39(42(30-35)56-3)34-13-11-33(12-14-34)19-21-49-28-24-47(2)25-29-49/h4-6,9-18,30-31,36,44H,7-8,19-29,32H2,1-3H3,(H,45,51)/t36-/m1/s1
InChIKeyDZWSITQJABLGDB-PSXMRANNSA-N
XLogP5.78
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.09
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(dimethylamino)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 70159790) is 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN3CCN(C)CC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(CCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is DZWSITQJABLGDB-PSXMRANNSA-N. The full InChI is InChI=1S/C43H55N7O6S2/c1-46-22-26-48(27-23-46)20-7-8-36(32-57-37-9-5-4-6-10-37)44-40-18-16-38(31-41(40)50(52)53)58(54,55)45-43(51)35-15-17-39(42(30-35)56-3)34-13-11-33(12-14-34)19-21-49-28-24-47(2)25-29-49/h4-6,9-18,30-31,36,44H,7-8,19-29,32H2,1-3H3,(H,45,51)/t36-/m1/s1.
What are the key properties of 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 830.09 g/mol, XLogP of 5.78, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 70159790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).