2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide

C18H17NO3S — CID 24669076

IUPAC2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C18H17NO3S/c1-2-23(21,22)17-13-7-6-12-16(17)18(20)19-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,12-13H,2,14H2,1H3,(H,19,20)
InChIKeyNNCGCQOMTKUOPV-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.26
Rot. Bonds4

About 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide

2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 24669076) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID24669076
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C18H17NO3S/c1-2-23(21,22)17-13-7-6-12-16(17)18(20)19-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,12-13H,2,14H2,1H3,(H,19,20)
InChIKeyNNCGCQOMTKUOPV-UHFFFAOYSA-N
XLogP2.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
N-(cyanomethyl)-2-propylsulfonylbenzamide
CID 17224796
2-ethylsulfonyl-N-(2-hydroxypentyl)benzamide
CID 115700538
2-ethylsulfonyl-N-(2-hydroxy-2-methylpentyl)benzamide
CID 103713016
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610
2-ethylsulfonyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120831298
N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119997396
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide (CID 24669076) is 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide is CCS(=O)(=O)c1ccccc1C(=O)NCC#Cc1ccccc1.
What is the InChIKey of 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is NNCGCQOMTKUOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-23(21,22)17-13-7-6-12-16(17)18(20)19-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,12-13H,2,14H2,1H3,(H,19,20).
What are the key properties of 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide?
2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 327.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 24669076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).