4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide

C16H17N3O4S — CID 162395172

IUPAC4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)
InChIKeyXLRZAKMJZKOOAW-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.84
Rot. Bonds7

About 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide

4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 162395172) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide
PubChem CID162395172
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)
InChIKeyXLRZAKMJZKOOAW-UHFFFAOYSA-N
XLogP0.84
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Hydrazinecarbonyl)benzenesulfonamide
CID 318174
N'-(2-fluorobenzenesulfonyl)benzohydrazide
CID 16385222
N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CID 134581289
3-Fluorobenzoic acid 2-(phenylsulfonyl)hydrazide
CID 809461
Benzoic acid, 2-(phenylsulfonyl)hydrazide
CID 243378
4-(N-(4-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11258440
Sulfonyl urea 4d
CID 11339017
2-(N-(2-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11350445
4-(N-(2-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11373291
2-(N-(4-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11407281
N-{[(benzenesulfonyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11773896
N'-Benzoyl-4-fluorobenzenesulfonohydrazide
CID 809426

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide (CID 162395172) is 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is XLRZAKMJZKOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23).
What are the key properties of 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide?
4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 347.40 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-oxo-3-phenylpropyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 162395172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).