2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide

C10H13ClN2O6S2 — CID 61045978

IUPAC2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O6S2/c1-20(16,17)6-2-5-12-21(18,19)10-7-8(13(14)15)3-4-9(10)11/h3-4,7,12H,2,5-6H2,1H3
InChIKeyYSZHUDGKDWSFCQ-UHFFFAOYSA-N
MW356.81 g/mol
LogP0.96
Rot. Bonds7

About 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide

2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 61045978) has the molecular formula C10H13ClN2O6S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
PubChem CID61045978
Molecular FormulaC10H13ClN2O6S2
Molecular Weight356.81 g/mol
Exact Mass355.99
IUPAC Name2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O6S2/c1-20(16,17)6-2-5-12-21(18,19)10-7-8(13(14)15)3-4-9(10)11/h3-4,7,12H,2,5-6H2,1H3
InChIKeyYSZHUDGKDWSFCQ-UHFFFAOYSA-N
XLogP0.96
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
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-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide (CID 61045978) is 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is YSZHUDGKDWSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O6S2/c1-20(16,17)6-2-5-12-21(18,19)10-7-8(13(14)15)3-4-9(10)11/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 356.81 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).