4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C44H53ClN6O5S2 — CID 25139347

IUPAC4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(\c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C44H53ClN6O5S2/c1-48(2)25-24-37(32-57-39-11-7-5-8-12-39)46-42-23-22-40(30-43(42)51(53)54)58(55,56)47-44(52)34-16-20-38(21-17-34)50-28-26-49(27-29-50)31-35-10-6-3-4-9-13-41(35)33-14-18-36(45)19-15-33/h5,7-8,11-12,14-23,30,37,46H,3-4,6,9-10,13,24-29,31-32H2,1-2H3,(H,47,52)/b41-35-/t37-/m1/s1
InChIKeyWWAGSXGDZHRSKI-MRVXYEKDSA-N
MW845.53 g/mol
LogP8.82
Rot. Bonds16

About 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 25139347) has the molecular formula C44H53ClN6O5S2 and a molecular weight of 845.53 g/mol. Its IUPAC name is 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID25139347
Molecular FormulaC44H53ClN6O5S2
Molecular Weight845.53 g/mol
Exact Mass844.32
IUPAC Name4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(\c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C44H53ClN6O5S2/c1-48(2)25-24-37(32-57-39-11-7-5-8-12-39)46-42-23-22-40(30-43(42)51(53)54)58(55,56)47-44(52)34-16-20-38(21-17-34)50-28-26-49(27-29-50)31-35-10-6-3-4-9-13-41(35)33-14-18-36(45)19-15-33/h5,7-8,11-12,14-23,30,37,46H,3-4,6,9-10,13,24-29,31-32H2,1-2H3,(H,47,52)/b41-35-/t37-/m1/s1
InChIKeyWWAGSXGDZHRSKI-MRVXYEKDSA-N
XLogP8.82
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.53
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 25139347) is 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(\c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is WWAGSXGDZHRSKI-MRVXYEKDSA-N. The full InChI is InChI=1S/C44H53ClN6O5S2/c1-48(2)25-24-37(32-57-39-11-7-5-8-12-39)46-42-23-22-40(30-43(42)51(53)54)58(55,56)47-44(52)34-16-20-38(21-17-34)50-28-26-49(27-29-50)31-35-10-6-3-4-9-13-41(35)33-14-18-36(45)19-15-33/h5,7-8,11-12,14-23,30,37,46H,3-4,6,9-10,13,24-29,31-32H2,1-2H3,(H,47,52)/b41-35-/t37-/m1/s1.
What are the key properties of 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 845.53 g/mol, XLogP of 8.82, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 25139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).