4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C19H20N4O3S2 — CID 3315871

IUPAC4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESC=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C19H20N4O3S2/c1-14-5-4-6-18(13-14)27(3,24)22-16-7-9-17(10-8-16)28(25,26)23-19-20-12-11-15(2)21-19/h4-13H,3H2,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyGKUUFYBITAOZSY-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.00
Rot. Bonds6

About 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 3315871) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID3315871
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESC=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C19H20N4O3S2/c1-14-5-4-6-18(13-14)27(3,24)22-16-7-9-17(10-8-16)28(25,26)23-19-20-12-11-15(2)21-19/h4-13H,3H2,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyGKUUFYBITAOZSY-UHFFFAOYSA-N
XLogP3.00
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylsulfonylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 19683635
3-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150968
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
4-ethyl-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 17377245
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
2-(2,5-dimethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30390308
4-(benzenesulfonamido)-2-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99943631
4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 39311105
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
4-(2-methylpropyl)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 778376

Frequently Asked Questions

What is the IUPAC name of 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 3315871) is 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is C=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GKUUFYBITAOZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-14-5-4-6-18(13-14)27(3,24)22-16-7-9-17(10-8-16)28(25,26)23-19-20-12-11-15(2)21-19/h4-13H,3H2,1-2H3,(H,22,24)(H,20,21,23).
What are the key properties of 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 416.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methylidene-(3-methylphenyl)-oxo-lambda6-sulfanyl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 3315871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).