2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile

C15H13ClN2O2S2 — CID 3764003

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile
SMILESN#CC(=CNCc1cccs1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O2S2/c16-13-5-3-12(4-6-13)11-22(19,20)15(8-17)10-18-9-14-2-1-7-21-14/h1-7,10,18H,9,11H2
InChIKeyYUAARAHLBFPBLF-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.47
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile

2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile (PubChem CID 3764003) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile
PubChem CID3764003
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile
SMILESN#CC(=CNCc1cccs1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O2S2/c16-13-5-3-12(4-6-13)11-22(19,20)15(8-17)10-18-9-14-2-1-7-21-14/h1-7,10,18H,9,11H2
InChIKeyYUAARAHLBFPBLF-UHFFFAOYSA-N
XLogP3.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585
1-(4-cyanophenyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 43242571
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
(E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819492
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
1-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)propan-2-amine
CID 43677636
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
N-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 43242501
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile (CID 3764003) is 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile is N#CC(=CNCc1cccs1)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile?
The InChIKey is YUAARAHLBFPBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c16-13-5-3-12(4-6-13)11-22(19,20)15(8-17)10-18-9-14-2-1-7-21-14/h1-7,10,18H,9,11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile?
2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile has a molecular weight of 352.87 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-3-(thiophen-2-ylmethylamino)prop-2-enenitrile is sourced from PubChem (CID 3764003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).