N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide

C16H22N2OS — CID 168935610

IUPACN-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@H](C#N)C2CCC(C)CC2)cc1
InChIInChI=1S/C16H22N2OS/c1-12-3-7-14(8-4-12)16(11-17)18-20(19)15-9-5-13(2)6-10-15/h5-6,9-10,12,14,16,18H,3-4,7-8H2,1-2H3/t12?,14?,16-,20?/m1/s1
InChIKeyOCMMIGHFGQTRBE-GZLFGLCQSA-N
MW290.43 g/mol
LogP3.33
Rot. Bonds4

About N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide

N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide (PubChem CID 168935610) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide
PubChem CID168935610
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@H](C#N)C2CCC(C)CC2)cc1
InChIInChI=1S/C16H22N2OS/c1-12-3-7-14(8-4-12)16(11-17)18-20(19)15-9-5-13(2)6-10-15/h5-6,9-10,12,14,16,18H,3-4,7-8H2,1-2H3/t12?,14?,16-,20?/m1/s1
InChIKeyOCMMIGHFGQTRBE-GZLFGLCQSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide (CID 168935610) is N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide is Cc1ccc(S(=O)N[C@H](C#N)C2CCC(C)CC2)cc1.
What is the InChIKey of N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide?
The InChIKey is OCMMIGHFGQTRBE-GZLFGLCQSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-3-7-14(8-4-12)16(11-17)18-20(19)15-9-5-13(2)6-10-15/h5-6,9-10,12,14,16,18H,3-4,7-8H2,1-2H3/t12?,14?,16-,20?/m1/s1.
What are the key properties of N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide?
N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide has a molecular weight of 290.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 168935610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).