4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide

C18H15F2N3O4S — CID 49396412

IUPAC4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
SMILESC#CCNC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H15F2N3O4S/c1-2-9-21-17(24)11-22-18(25)12-3-5-13(6-4-12)23-28(26,27)14-7-8-15(19)16(20)10-14/h1,3-8,10,23H,9,11H2,(H,21,24)(H,22,25)
InChIKeyVBHAGHLIQAFORG-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.24
Rot. Bonds7

About 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide

4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide (PubChem CID 49396412) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
PubChem CID49396412
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
SMILESC#CCNC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H15F2N3O4S/c1-2-9-21-17(24)11-22-18(25)12-3-5-13(6-4-12)23-28(26,27)14-7-8-15(19)16(20)10-14/h1,3-8,10,23H,9,11H2,(H,21,24)(H,22,25)
InChIKeyVBHAGHLIQAFORG-UHFFFAOYSA-N
XLogP1.24
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)sulfamoyl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396012
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 2569077
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 27256677
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2487545
4-[(3,4-difluorophenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 27167990
N-[(2,4-dichlorophenyl)methyl]-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 4617955
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(3,4-difluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314597
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946421
N-(4-bromophenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 2374061
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-4-(dimethylsulfamoyl)benzamide
CID 24636547

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide (CID 49396412) is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide is C#CCNC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The InChIKey is VBHAGHLIQAFORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-2-9-21-17(24)11-22-18(25)12-3-5-13(6-4-12)23-28(26,27)14-7-8-15(19)16(20)10-14/h1,3-8,10,23H,9,11H2,(H,21,24)(H,22,25).
What are the key properties of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide has a molecular weight of 407.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide is sourced from PubChem (CID 49396412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).