N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

C25H26N4O5S — CID 27825919

IUPACN-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)cc1C
InChIInChI=1S/C25H26N4O5S/c1-18-7-10-21(17-19(18)2)26-35(33,34)22-11-8-20(9-12-22)25(30)28-15-13-27(14-16-28)23-5-3-4-6-24(23)29(31)32/h3-12,17,26H,13-16H2,1-2H3
InChIKeyBKZKNUITLZVWIE-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.97
Rot. Bonds6

About N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 27825919) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID27825919
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)cc1C
InChIInChI=1S/C25H26N4O5S/c1-18-7-10-21(17-19(18)2)26-35(33,34)22-11-8-20(9-12-22)25(30)28-15-13-27(14-16-28)23-5-3-4-6-24(23)29(31)32/h3-12,17,26H,13-16H2,1-2H3
InChIKeyBKZKNUITLZVWIE-UHFFFAOYSA-N
XLogP3.97
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
4-(2,3-dihydroindole-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 43006039
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 55646281
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
3,4-dimethyl-N-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]benzenesulfonamide
CID 56535834
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (CID 27825919) is N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is BKZKNUITLZVWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-18-7-10-21(17-19(18)2)26-35(33,34)22-11-8-20(9-12-22)25(30)28-15-13-27(14-16-28)23-5-3-4-6-24(23)29(31)32/h3-12,17,26H,13-16H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 27825919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).