N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide

C18H16N2O2S — CID 1489506

IUPACN-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-2-7-16(8-3-12)23(22)17-9-6-15(10-14(17)11-19)20-18(21)13-4-5-13/h2-3,6-10,13H,4-5H2,1H3,(H,20,21)
InChIKeyOFDQKXIWXDVRRQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.38
Rot. Bonds4

About N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide

N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide (PubChem CID 1489506) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide
PubChem CID1489506
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-2-7-16(8-3-12)23(22)17-9-6-15(10-14(17)11-19)20-18(21)13-4-5-13/h2-3,6-10,13H,4-5H2,1H3,(H,20,21)
InChIKeyOFDQKXIWXDVRRQ-UHFFFAOYSA-N
XLogP3.38
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide (CID 1489506) is N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide is Cc1ccc(S(=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide?
The InChIKey is OFDQKXIWXDVRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-2-7-16(8-3-12)23(22)17-9-6-15(10-14(17)11-19)20-18(21)13-4-5-13/h2-3,6-10,13H,4-5H2,1H3,(H,20,21).
What are the key properties of N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide?
N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide has a molecular weight of 324.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methylphenyl)sulfinylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 1489506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).