4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C12H10ClN3O4S — CID 2858305

IUPAC4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cccnc2)ccc1Cl
InChIInChI=1S/C12H10ClN3O4S/c13-11-4-3-10(6-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyOLACWFMJCBBUSM-UHFFFAOYSA-N
MW327.75 g/mol
LogP2.12
Rot. Bonds5

About 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 2858305) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID2858305
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cccnc2)ccc1Cl
InChIInChI=1S/C12H10ClN3O4S/c13-11-4-3-10(6-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyOLACWFMJCBBUSM-UHFFFAOYSA-N
XLogP2.12
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 2858305) is 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2cccnc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is OLACWFMJCBBUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c13-11-4-3-10(6-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2.
What are the key properties of 4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-chloro-3-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 327.75 g/mol, XLogP of 2.12, 5 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-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).