N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide

C15H14BrClN2O4S — CID 55767222

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H14BrClN2O4S/c1-2-19(8-10-3-4-12-13(5-10)23-9-22-12)24(20,21)14-6-11(16)7-18-15(14)17/h3-7H,2,8-9H2,1H3
InChIKeyCQTBHBBLOZIKSY-UHFFFAOYSA-N
MW433.71 g/mol
LogP3.44
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide (PubChem CID 55767222) has the molecular formula C15H14BrClN2O4S and a molecular weight of 433.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
PubChem CID55767222
Molecular FormulaC15H14BrClN2O4S
Molecular Weight433.71 g/mol
Exact Mass431.95
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H14BrClN2O4S/c1-2-19(8-10-3-4-12-13(5-10)23-9-22-12)24(20,21)14-6-11(16)7-18-15(14)17/h3-7H,2,8-9H2,1H3
InChIKeyCQTBHBBLOZIKSY-UHFFFAOYSA-N
XLogP3.44
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
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-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
CID 46529653
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 86978552
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 30173853
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
CID 79555258
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042
5-bromo-2-chloro-N-cyclopropyl-N-methylpyridine-3-sulfonamide
CID 61060638
5-bromo-N-butyl-2-chloro-N-methylpyridine-3-sulfonamide
CID 61060720
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide (CID 55767222) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide?
The InChIKey is CQTBHBBLOZIKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O4S/c1-2-19(8-10-3-4-12-13(5-10)23-9-22-12)24(20,21)14-6-11(16)7-18-15(14)17/h3-7H,2,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide has a molecular weight of 433.71 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide is sourced from PubChem (CID 55767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).