N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C25H26N4O5S — CID 55780841

IUPACN,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1
InChIInChI=1S/C25H26N4O5S/c1-19-6-12-24(13-7-19)35(33,34)26(2)21-10-8-20(9-11-21)25(30)28-16-14-27(15-17-28)22-4-3-5-23(18-22)29(31)32/h3-13,18H,14-17H2,1-2H3
InChIKeyFCIPVZGALZEJPL-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.69
Rot. Bonds6

About N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 55780841) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID55780841
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1
InChIInChI=1S/C25H26N4O5S/c1-19-6-12-24(13-7-19)35(33,34)26(2)21-10-8-20(9-11-21)25(30)28-16-14-27(15-17-28)22-4-3-5-23(18-22)29(31)32/h3-13,18H,14-17H2,1-2H3
InChIKeyFCIPVZGALZEJPL-UHFFFAOYSA-N
XLogP3.69
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55646194
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55843459
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 55780841) is N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is FCIPVZGALZEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-19-6-12-24(13-7-19)35(33,34)26(2)21-10-8-20(9-11-21)25(30)28-16-14-27(15-17-28)22-4-3-5-23(18-22)29(31)32/h3-13,18H,14-17H2,1-2H3.
What are the key properties of N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 55780841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).