2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide

C13H18ClN3O4S — CID 119970329

IUPAC2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCNC1
InChIInChI=1S/C13H18ClN3O4S/c1-9(10-3-2-6-15-8-10)16-22(20,21)13-5-4-11(17(18)19)7-12(13)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeyWIIOHSMYVZQWAF-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.91
Rot. Bonds5

About 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide

2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide (PubChem CID 119970329) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
PubChem CID119970329
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCNC1
InChIInChI=1S/C13H18ClN3O4S/c1-9(10-3-2-6-15-8-10)16-22(20,21)13-5-4-11(17(18)19)7-12(13)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeyWIIOHSMYVZQWAF-UHFFFAOYSA-N
XLogP1.91
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970420
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970419
4-bromo-2-chloro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 62046207
4-bromo-2-chloro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970282
4-methoxy-2-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970253
2-chloro-5-fluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 115752267
5-chloro-2-fluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 120894013
3,5-dichloro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970234
N-(2-amino-1-cyclopropylethyl)-2-chloro-4-nitrobenzenesulfonamide
CID 65188609
4-cyano-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 103828937
2,3,4-trifluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 62045365
3,4-difluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970228

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide (CID 119970329) is 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCNC1.
What is the InChIKey of 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The InChIKey is WIIOHSMYVZQWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-9(10-3-2-6-15-8-10)16-22(20,21)13-5-4-11(17(18)19)7-12(13)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3.
What are the key properties of 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide has a molecular weight of 347.82 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119970329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).