N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide

C12H9ClN2O4S — CID 61003220

IUPACN-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccnc(Cl)c1
InChIInChI=1S/C12H9ClN2O4S/c13-12-6-9(3-4-14-12)20(16,17)15-8-1-2-10-11(5-8)19-7-18-10/h1-6,15H,7H2
InChIKeyAGEBADJIAYYISC-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.26
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide

N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide (PubChem CID 61003220) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide
PubChem CID61003220
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccnc(Cl)c1
InChIInChI=1S/C12H9ClN2O4S/c13-12-6-9(3-4-14-12)20(16,17)15-8-1-2-10-11(5-8)19-7-18-10/h1-6,15H,7H2
InChIKeyAGEBADJIAYYISC-UHFFFAOYSA-N
XLogP2.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
CID 6491906
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
2-chloro-N-(3-methylphenyl)pyridine-4-sulfonamide
CID 54895572
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
2-chloro-N-[6-(dimethylamino)-3-pyridinyl]pyridine-4-sulfonamide
CID 61051988
2-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-4-sulfonamide
CID 61051650
2-chloro-N-(3,5-dichloro-4-fluorophenyl)pyridine-4-sulfonamide
CID 107573404
N-(1,3-benzodioxol-5-yl)-2,4-dichlorobenzenesulfonamide
CID 3716276

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide (CID 61003220) is N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide is O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccnc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide?
The InChIKey is AGEBADJIAYYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-12-6-9(3-4-14-12)20(16,17)15-8-1-2-10-11(5-8)19-7-18-10/h1-6,15H,7H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide?
N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide has a molecular weight of 312.73 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-chloropyridine-4-sulfonamide is sourced from PubChem (CID 61003220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).