6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide

C20H15ClF2N2O3S2 — CID 174500756

IUPAC6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
SMILESCSNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H15ClF2N2O3S2/c1-29-25-20(26)12-2-9-18(24-11-12)19(16-10-14(22)5-8-17(16)23)30(27,28)15-6-3-13(21)4-7-15/h2-11,19H,1H3,(H,25,26)
InChIKeyLOMBAVTVKGGUMM-UHFFFAOYSA-N
MW468.93 g/mol
LogP4.58
Rot. Bonds6

About 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide

6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide (PubChem CID 174500756) has the molecular formula C20H15ClF2N2O3S2 and a molecular weight of 468.93 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
PubChem CID174500756
Molecular FormulaC20H15ClF2N2O3S2
Molecular Weight468.93 g/mol
Exact Mass468.02
IUPAC Name6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
SMILESCSNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H15ClF2N2O3S2/c1-29-25-20(26)12-2-9-18(24-11-12)19(16-10-14(22)5-8-17(16)23)30(27,28)15-6-3-13(21)4-7-15/h2-11,19H,1H3,(H,25,26)
InChIKeyLOMBAVTVKGGUMM-UHFFFAOYSA-N
XLogP4.58
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
CID 23114844
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine
CID 23114561
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate
CID 23114568
N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide
CID 142980731
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-[(dimethylsulfamoylamino)methyl]pyridine
CID 59750939
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-(piperidin-1-ylmethyl)pyridine
CID 23114800
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-N-(1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 58734239
[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine
CID 142260407
ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
CID 140509497
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-6-[(E)-2-pyridin-2-ylethenyl]pyridine
CID 23114544
N-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-2-pyridin-2-ylacetamide
CID 58734275
ethyl 2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
CID 58734245

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide (CID 174500756) is 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide is CSNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide?
The InChIKey is LOMBAVTVKGGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3S2/c1-29-25-20(26)12-2-9-18(24-11-12)19(16-10-14(22)5-8-17(16)23)30(27,28)15-6-3-13(21)4-7-15/h2-11,19H,1H3,(H,25,26).
What are the key properties of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide?
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide has a molecular weight of 468.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 174500756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).