6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide

C16H19ClN2O3S — CID 87129670

IUPAC6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
SMILES[2H]C(C)(C)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H19ClN2O3S/c1-12(2)19(11-13-4-6-14(22-3)7-5-13)23(20,21)15-8-9-16(17)18-10-15/h4-10,12H,11H2,1-3H3/i12D
InChIKeyITYJHAFVWLUKMH-UQBWLURTSA-N
MW355.87 g/mol
LogP3.34
Rot. Bonds6

About 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide

6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide (PubChem CID 87129670) has the molecular formula C16H19ClN2O3S and a molecular weight of 355.87 g/mol. Its IUPAC name is 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
PubChem CID87129670
Molecular FormulaC16H19ClN2O3S
Molecular Weight355.87 g/mol
Exact Mass355.09
IUPAC Name6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
SMILES[2H]C(C)(C)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H19ClN2O3S/c1-12(2)19(11-13-4-6-14(22-3)7-5-13)23(20,21)15-8-9-16(17)18-10-15/h4-10,12H,11H2,1-3H3/i12D
InChIKeyITYJHAFVWLUKMH-UQBWLURTSA-N
XLogP3.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 31391306
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
6-chloro-N-[(4-fluorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 47103945
6-amino-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 62158613
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 7510031
6-chloro-N-(2-hydroxy-2-methylpropyl)-N-propan-2-ylpyridine-3-sulfonamide
CID 71844517
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
ethyl 2-[(6-chloro-3-pyridinyl)sulfonyl-propan-2-ylamino]acetate
CID 61047092
6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 39794843
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide (CID 87129670) is 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide is [2H]C(C)(C)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide?
The InChIKey is ITYJHAFVWLUKMH-UQBWLURTSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-12(2)19(11-13-4-6-14(22-3)7-5-13)23(20,21)15-8-9-16(17)18-10-15/h4-10,12H,11H2,1-3H3/i12D.
What are the key properties of 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide?
6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 355.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87129670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).