N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

C24H24N4O6S — CID 24979676

IUPACN-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6S/c1-17-6-11-20(16-22(17)28(31)32)35(33,34)25-19-9-7-18(8-10-19)24(30)27-14-12-26(13-15-27)21-4-2-3-5-23(21)29/h2-11,16,25,29H,12-15H2,1H3
InChIKeyPHSGTFXKLGUYHD-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.37
Rot. Bonds6

About N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 24979676) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID24979676
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC NameN-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6S/c1-17-6-11-20(16-22(17)28(31)32)35(33,34)25-19-9-7-18(8-10-19)24(30)27-14-12-26(13-15-27)21-4-2-3-5-23(21)29/h2-11,16,25,29H,12-15H2,1H3
InChIKeyPHSGTFXKLGUYHD-UHFFFAOYSA-N
XLogP3.37
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 24687975
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-(morpholin-4-yl)-3-nitrobenzamide
CID 5072235
BMP activator B06
CID 24980360
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 24981484
N-(2-fluorophenyl)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 25163603
N-(2-fluorophenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24686694
N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24818169
4-fluoro-N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 24818382
4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 24820067
[4-(2-Hydroxyphenyl)piperazin-1-yl]-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methanone
CID 24980129
4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24981680

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (CID 24979676) is N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PHSGTFXKLGUYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-17-6-11-20(16-22(17)28(31)32)35(33,34)25-19-9-7-18(8-10-19)24(30)27-14-12-26(13-15-27)21-4-2-3-5-23(21)29/h2-11,16,25,29H,12-15H2,1H3.
What are the key properties of N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 496.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).