6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide

C20H20FN3O4S2 — CID 154839031

IUPAC6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccc(S(C)(=O)=O)c2)nc1
InChIInChI=1S/C20H20FN3O4S2/c1-22-30(27,28)18-10-11-19(23-13-18)24-20(14-6-8-16(21)9-7-14)15-4-3-5-17(12-15)29(2,25)26/h3-13,20,22H,1-2H3,(H,23,24)
InChIKeyXOCWEEGFWOECCC-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.73
Rot. Bonds7

About 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide

6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide (PubChem CID 154839031) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide
PubChem CID154839031
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Name6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccc(S(C)(=O)=O)c2)nc1
InChIInChI=1S/C20H20FN3O4S2/c1-22-30(27,28)18-10-11-19(23-13-18)24-20(14-6-8-16(21)9-7-14)15-4-3-5-17(12-15)29(2,25)26/h3-13,20,22H,1-2H3,(H,23,24)
InChIKeyXOCWEEGFWOECCC-UHFFFAOYSA-N
XLogP2.73
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166216177
5-[[(3-methylsulfonylphenyl)-phenylmethyl]amino]pyrazine-2-carbonitrile
CID 133484635
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
N-methyl-1-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)methanamine
CID 115854901
6-[1-(4-bromophenyl)ethylamino]-N-methylpyridine-3-sulfonamide
CID 133299268
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 115852484
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 133325794
6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine
CID 133484634
6-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methylpyridine-3-sulfonamide
CID 133375806
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
CID 133325814
N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine
CID 136575541
N-methyl-6-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]pyridine-3-sulfonamide
CID 133316598

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide (CID 154839031) is 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(NC(c2ccc(F)cc2)c2cccc(S(C)(=O)=O)c2)nc1.
What is the InChIKey of 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide?
The InChIKey is XOCWEEGFWOECCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-22-30(27,28)18-10-11-19(23-13-18)24-20(14-6-8-16(21)9-7-14)15-4-3-5-17(12-15)29(2,25)26/h3-13,20,22H,1-2H3,(H,23,24).
What are the key properties of 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide?
6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide has a molecular weight of 449.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 154839031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).