2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide

C9H11ClN2O6S2 — CID 60918252

IUPAC2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H11ClN2O6S2/c1-19(15,16)5-4-11-20(17,18)9-6-7(12(13)14)2-3-8(9)10/h2-3,6,11H,4-5H2,1H3
InChIKeyVDVWUKNKXIISPC-UHFFFAOYSA-N
MW342.78 g/mol
LogP0.57
Rot. Bonds6

About 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide

2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide (PubChem CID 60918252) has the molecular formula C9H11ClN2O6S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
PubChem CID60918252
Molecular FormulaC9H11ClN2O6S2
Molecular Weight342.78 g/mol
Exact Mass341.97
IUPAC Name2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H11ClN2O6S2/c1-19(15,16)5-4-11-20(17,18)9-6-7(12(13)14)2-3-8(9)10/h2-3,6,11H,4-5H2,1H3
InChIKeyVDVWUKNKXIISPC-UHFFFAOYSA-N
XLogP0.57
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 50.57
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

2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
3,4-dichloro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 110359442

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide (CID 60918252) is 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide is CS(=O)(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide?
The InChIKey is VDVWUKNKXIISPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O6S2/c1-19(15,16)5-4-11-20(17,18)9-6-7(12(13)14)2-3-8(9)10/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide has a molecular weight of 342.78 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 60918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).