N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide

C14H13ClN2O6S — CID 1047672

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl
InChIInChI=1S/C14H13ClN2O6S/c1-22-13-8-12(14(23-2)7-11(13)15)16-24(20,21)10-5-3-9(4-6-10)17(18)19/h3-8,16H,1-2H3
InChIKeyNEHRMHOJLVXHPS-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.07
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide (PubChem CID 1047672) has the molecular formula C14H13ClN2O6S and a molecular weight of 372.79 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide
PubChem CID1047672
Molecular FormulaC14H13ClN2O6S
Molecular Weight372.79 g/mol
Exact Mass372.02
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl
InChIInChI=1S/C14H13ClN2O6S/c1-22-13-8-12(14(23-2)7-11(13)15)16-24(20,21)10-5-3-9(4-6-10)17(18)19/h3-8,16H,1-2H3
InChIKeyNEHRMHOJLVXHPS-UHFFFAOYSA-N
XLogP3.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide (CID 1047672) is N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is NEHRMHOJLVXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O6S/c1-22-13-8-12(14(23-2)7-11(13)15)16-24(20,21)10-5-3-9(4-6-10)17(18)19/h3-8,16H,1-2H3.
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 372.79 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1047672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).