2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile

C15H9ClN2O4S — CID 5070647

IUPAC2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2O4S/c16-12-4-6-14(7-5-12)23(21,22)15(10-17)9-11-2-1-3-13(8-11)18(19)20/h1-9H
InChIKeyHWWOZHQCMBLWTB-UHFFFAOYSA-N
MW348.77 g/mol
LogP3.59
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 5070647) has the molecular formula C15H9ClN2O4S and a molecular weight of 348.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID5070647
Molecular FormulaC15H9ClN2O4S
Molecular Weight348.77 g/mol
Exact Mass348.00
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2O4S/c16-12-4-6-14(7-5-12)23(21,22)15(10-17)9-11-2-1-3-13(8-11)18(19)20/h1-9H
InChIKeyHWWOZHQCMBLWTB-UHFFFAOYSA-N
XLogP3.59
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 4125196
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile (CID 5070647) is 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is HWWOZHQCMBLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4S/c16-12-4-6-14(7-5-12)23(21,22)15(10-17)9-11-2-1-3-13(8-11)18(19)20/h1-9H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 348.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).