N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide

C25H34N4O5S — CID 68907312

IUPACN-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCN(CCC2CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C25H34N4O5S/c1-34-25-5-3-2-4-24(25)28-18-16-27(17-19-28)15-14-20-6-8-21(9-7-20)26-35(32,33)23-12-10-22(11-13-23)29(30)31/h2-5,10-13,20-21,26H,6-9,14-19H2,1H3
InChIKeyQWNCTZPRXDOHDI-UHFFFAOYSA-N
MW502.64 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide

N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide (PubChem CID 68907312) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide
PubChem CID68907312
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC NameN-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCN(CCC2CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C25H34N4O5S/c1-34-25-5-3-2-4-24(25)28-18-16-27(17-19-28)15-14-20-6-8-21(9-7-20)26-35(32,33)23-12-10-22(11-13-23)29(30)31/h2-5,10-13,20-21,26H,6-9,14-19H2,1H3
InChIKeyQWNCTZPRXDOHDI-UHFFFAOYSA-N
XLogP3.65
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[4-[2-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 68902411
3,4-dichloro-N-[4-[2-[4-(2-methoxy-4-phenylphenyl)piperazin-1-yl]ethyl]cyclohexyl]benzenesulfonamide
CID 68905954
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]cyclopentanamine
CID 110624557
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide
CID 22458136
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 121454280
N-cyclopropyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 35131778

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide (CID 68907312) is N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide is COc1ccccc1N1CCN(CCC2CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide?
The InChIKey is QWNCTZPRXDOHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-34-25-5-3-2-4-24(25)28-18-16-27(17-19-28)15-14-20-6-8-21(9-7-20)26-35(32,33)23-12-10-22(11-13-23)29(30)31/h2-5,10-13,20-21,26H,6-9,14-19H2,1H3.
What are the key properties of N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide?
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide has a molecular weight of 502.64 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 68907312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).