4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C13H12ClN3O4S — CID 4878966

IUPAC4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccn2)ccc1Cl
InChIInChI=1S/C13H12ClN3O4S/c14-12-5-4-11(9-13(12)17(18)19)22(20,21)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2
InChIKeySCAXLNCYOXJZQY-UHFFFAOYSA-N
MW341.78 g/mol
LogP2.16
Rot. Bonds6

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

4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 4878966) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID4878966
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccn2)ccc1Cl
InChIInChI=1S/C13H12ClN3O4S/c14-12-5-4-11(9-13(12)17(18)19)22(20,21)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2
InChIKeySCAXLNCYOXJZQY-UHFFFAOYSA-N
XLogP2.16
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
3,5-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 3799880
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
9,10-dioxo-N-(2-pyridin-2-ylethyl)anthracene-2-sulfonamide
CID 3694272
6-amino-5-chloro-N-(2-pyridin-2-ylethyl)pyridine-3-sulfonamide
CID 64607542
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 40559388
4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 51330572
5-chloro-6-oxo-N-(2-pyridin-2-ylethyl)-1H-pyridine-3-sulfonamide
CID 64609007
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
2,3-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 47104213
2,5-dichloro-N-(2-pyridin-2-ylethyl)thiophene-3-sulfonamide
CID 4657628

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 4878966) is 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccn2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is SCAXLNCYOXJZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c14-12-5-4-11(9-13(12)17(18)19)22(20,21)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2.
What are the key properties of 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 341.78 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 4878966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).