N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide

C20H32N4O4S — CID 11539110

IUPACN-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
SMILESO=[N+]([O-])c1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H32N4O4S/c25-24(26)19-8-6-7-18(17-19)23-15-13-22(14-16-23)12-5-4-11-21-29(27,28)20-9-2-1-3-10-20/h6-8,17,20-21H,1-5,9-16H2
InChIKeyNCEZCVDMRJOCTR-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.75
Rot. Bonds9

About N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide

N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide (PubChem CID 11539110) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
PubChem CID11539110
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
SMILESO=[N+]([O-])c1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H32N4O4S/c25-24(26)19-8-6-7-18(17-19)23-15-13-22(14-16-23)12-5-4-11-21-29(27,28)20-9-2-1-3-10-20/h6-8,17,20-21H,1-5,9-16H2
InChIKeyNCEZCVDMRJOCTR-UHFFFAOYSA-N
XLogP2.75
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one
CID 67989763
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 172594290
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 71030269

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide?
The IUPAC name of N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide (CID 11539110) is N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide?
The canonical SMILES for N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide is O=[N+]([O-])c1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide?
The InChIKey is NCEZCVDMRJOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c25-24(26)19-8-6-7-18(17-19)23-15-13-22(14-16-23)12-5-4-11-21-29(27,28)20-9-2-1-3-10-20/h6-8,17,20-21H,1-5,9-16H2.
What are the key properties of N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide?
N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide is sourced from PubChem (CID 11539110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).