3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide

C20H17ClN2O6S2 — CID 2213482

IUPAC3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN2O6S2/c1-13-10-19(30(26,27)18-8-6-15(21)7-9-18)14(2)20(11-13)31(28,29)22-16-4-3-5-17(12-16)23(24)25/h3-12,22H,1-2H3
InChIKeyQODBZRLZYHSDIU-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.50
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide

3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 2213482) has the molecular formula C20H17ClN2O6S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID2213482
Molecular FormulaC20H17ClN2O6S2
Molecular Weight480.95 g/mol
Exact Mass480.02
IUPAC Name3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN2O6S2/c1-13-10-19(30(26,27)18-8-6-15(21)7-9-18)14(2)20(11-13)31(28,29)22-16-4-3-5-17(12-16)23(24)25/h3-12,22H,1-2H3
InChIKeyQODBZRLZYHSDIU-UHFFFAOYSA-N
XLogP4.50
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.50
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

3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
1,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-sulfonamide
CID 22774102
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
CID 116528167
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
CID 89107790
CID 89107790
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide (CID 2213482) is 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is QODBZRLZYHSDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S2/c1-13-10-19(30(26,27)18-8-6-15(21)7-9-18)14(2)20(11-13)31(28,29)22-16-4-3-5-17(12-16)23(24)25/h3-12,22H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide?
3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 480.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 2213482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).