N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide

C20H18N2O7S2 — CID 5268872

IUPACN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C)c2O)cc1
InChIInChI=1S/C20H18N2O7S2/c1-13-7-9-16(10-8-13)30(26,27)19-12-15(11-14(2)20(19)23)21-31(28,29)18-6-4-3-5-17(18)22(24)25/h3-12,21,23H,1-2H3
InChIKeyACGGNDLMRLIXRT-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.55
Rot. Bonds6

About N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide

N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide (PubChem CID 5268872) has the molecular formula C20H18N2O7S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide
PubChem CID5268872
Molecular FormulaC20H18N2O7S2
Molecular Weight462.51 g/mol
Exact Mass462.06
IUPAC NameN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C)c2O)cc1
InChIInChI=1S/C20H18N2O7S2/c1-13-7-9-16(10-8-13)30(26,27)19-12-15(11-14(2)20(19)23)21-31(28,29)18-6-4-3-5-17(18)22(24)25/h3-12,21,23H,1-2H3
InChIKeyACGGNDLMRLIXRT-UHFFFAOYSA-N
XLogP3.55
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
2-hydroxy-N,N,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]benzamide
CID 22095828
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide (CID 5268872) is N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C)c2O)cc1.
What is the InChIKey of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide?
The InChIKey is ACGGNDLMRLIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S2/c1-13-7-9-16(10-8-13)30(26,27)19-12-15(11-14(2)20(19)23)21-31(28,29)18-6-4-3-5-17(18)22(24)25/h3-12,21,23H,1-2H3.
What are the key properties of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide?
N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide has a molecular weight of 462.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 5268872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).