2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

C18H14ClNO4S — CID 102569369

IUPAC2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)C=O)cc1
InChIInChI=1S/C18H14ClNO4S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,11,16-17H,1H3
InChIKeyAICLLSNWTNQVTL-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 102569369) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID102569369
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)C=O)cc1
InChIInChI=1S/C18H14ClNO4S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,11,16-17H,1H3
InChIKeyAICLLSNWTNQVTL-UHFFFAOYSA-N
XLogP3.00
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
CID 124857263
1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102569229
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706
(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
CID 124859295
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124748757
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
CID 124748806
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (CID 102569369) is 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)C=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is AICLLSNWTNQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,11,16-17H,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 375.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 102569369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).