4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide

C19H22FN3O4S2 — CID 25436725

IUPAC4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O4S2/c1-13(2)23-29(26,27)17-9-3-14(4-10-17)19(25)22-21-18(24)11-12-28-16-7-5-15(20)6-8-16/h3-10,13,23H,11-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWAUOQAJOWDYPCV-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.46
Rot. Bonds8

About 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide

4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 25436725) has the molecular formula C19H22FN3O4S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID25436725
Molecular FormulaC19H22FN3O4S2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC Name4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O4S2/c1-13(2)23-29(26,27)17-9-3-14(4-10-17)19(25)22-21-18(24)11-12-28-16-7-5-15(20)6-8-16/h3-10,13,23H,11-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWAUOQAJOWDYPCV-UHFFFAOYSA-N
XLogP2.46
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9219341
4-tert-butyl-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 9340595
4-[[[2-(2-ethoxyphenoxy)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 18159261
4-fluoro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366130
N-[1-(4-methylsulfanylphenyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 46440684
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
(2R)-2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7553964
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 9327605
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
2,5-dichloro-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]benzohydrazide
CID 7910627

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide (CID 25436725) is 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WAUOQAJOWDYPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S2/c1-13(2)23-29(26,27)17-9-3-14(4-10-17)19(25)22-21-18(24)11-12-28-16-7-5-15(20)6-8-16/h3-10,13,23H,11-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)sulfanylpropanoylamino]carbamoyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 25436725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).