4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride

C21H29ClN4O4S — CID 67014612

IUPAC4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl
InChIInChI=1S/C21H28N4O4S.ClH/c1-18-7-9-21(10-8-18)30(28,29)22-11-2-3-12-23-13-15-24(16-14-23)19-5-4-6-20(17-19)25(26)27;/h4-10,17,22H,2-3,11-16H2,1H3;1H
InChIKeyTVKOPMIHRLBNQR-UHFFFAOYSA-N
MW469.01 g/mol
LogP3.21
Rot. Bonds9

About 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride

4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride (PubChem CID 67014612) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
PubChem CID67014612
Molecular FormulaC21H29ClN4O4S
Molecular Weight469.01 g/mol
Exact Mass468.16
IUPAC Name4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl
InChIInChI=1S/C21H28N4O4S.ClH/c1-18-7-9-21(10-8-18)30(28,29)22-11-2-3-12-23-13-15-24(16-14-23)19-5-4-6-20(17-19)25(26)27;/h4-10,17,22H,2-3,11-16H2,1H3;1H
InChIKeyTVKOPMIHRLBNQR-UHFFFAOYSA-N
XLogP3.21
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.21
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

2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
CID 11539110
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 34266967
3-[(4-fluorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662298
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyridine-3-sulfonamide
CID 55819973
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride (CID 67014612) is 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl.
What is the InChIKey of 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride?
The InChIKey is TVKOPMIHRLBNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S.ClH/c1-18-7-9-21(10-8-18)30(28,29)22-11-2-3-12-23-13-15-24(16-14-23)19-5-4-6-20(17-19)25(26)27;/h4-10,17,22H,2-3,11-16H2,1H3;1H.
What are the key properties of 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride?
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride has a molecular weight of 469.01 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67014612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).