(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile

C19H16ClNO3S — CID 124857263

IUPAC(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C19H16ClNO3S/c1-2-13-3-5-14(6-4-13)17-18(19(17,11-21)12-22)25(23,24)16-9-7-15(20)8-10-16/h3-10,12,17-18H,2H2,1H3/t17-,18-,19+/m1/s1
InChIKeyBDZVSWXPAQYQSM-QRVBRYPASA-N
MW373.86 g/mol
LogP3.55
Rot. Bonds5

About (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile

(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile (PubChem CID 124857263) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
PubChem CID124857263
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C19H16ClNO3S/c1-2-13-3-5-14(6-4-13)17-18(19(17,11-21)12-22)25(23,24)16-9-7-15(20)8-10-16/h3-10,12,17-18H,2H2,1H3/t17-,18-,19+/m1/s1
InChIKeyBDZVSWXPAQYQSM-QRVBRYPASA-N
XLogP3.55
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile (CID 124857263) is (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile is CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1.
What is the InChIKey of (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile?
The InChIKey is BDZVSWXPAQYQSM-QRVBRYPASA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-2-13-3-5-14(6-4-13)17-18(19(17,11-21)12-22)25(23,24)16-9-7-15(20)8-10-16/h3-10,12,17-18H,2H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile?
(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile has a molecular weight of 373.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124857263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).