2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile

C12H10N2O2S — CID 3555059

IUPAC2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCNC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c1-2-8-14-10-12(9-13)17(15,16)11-6-4-3-5-7-11/h1,3-7,10,14H,8H2
InChIKeyPUTVJEBLPNJFSL-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.05
Rot. Bonds4

About 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile

2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile (PubChem CID 3555059) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
PubChem CID3555059
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCNC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c1-2-8-14-10-12(9-13)17(15,16)11-6-4-3-5-7-11/h1,3-7,10,14H,8H2
InChIKeyPUTVJEBLPNJFSL-UHFFFAOYSA-N
XLogP1.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile
CID 42108489
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile (CID 3555059) is 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile is C#CCNC=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile?
The InChIKey is PUTVJEBLPNJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-8-14-10-12(9-13)17(15,16)11-6-4-3-5-7-11/h1,3-7,10,14H,8H2.
What are the key properties of 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile has a molecular weight of 246.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile is sourced from PubChem (CID 3555059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).