N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide

C18H26N2OS — CID 69435999

IUPACN-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide
SMILESCC(C)(C)C1CCC([C@@H](C#N)NS(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)15-11-9-14(10-12-15)17(13-19)20-22(21)16-7-5-4-6-8-16/h4-8,14-15,17,20H,9-12H2,1-3H3/t14?,15?,17-,22?/m1/s1
InChIKeyHMVTUXAHHHCDRO-DAVORILXSA-N
MW318.49 g/mol
LogP4.04
Rot. Bonds4

About N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide

N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide (PubChem CID 69435999) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide.

Molecular Properties

Compound NameN-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide
PubChem CID69435999
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC NameN-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide
SMILESCC(C)(C)C1CCC([C@@H](C#N)NS(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)15-11-9-14(10-12-15)17(13-19)20-22(21)16-7-5-4-6-8-16/h4-8,14-15,17,20H,9-12H2,1-3H3/t14?,15?,17-,22?/m1/s1
InChIKeyHMVTUXAHHHCDRO-DAVORILXSA-N
XLogP4.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide?
The IUPAC name of N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide (CID 69435999) is N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide.
What is the SMILES notation for N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide?
The canonical SMILES for N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide is CC(C)(C)C1CCC([C@@H](C#N)NS(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide?
The InChIKey is HMVTUXAHHHCDRO-DAVORILXSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-18(2,3)15-11-9-14(10-12-15)17(13-19)20-22(21)16-7-5-4-6-8-16/h4-8,14-15,17,20H,9-12H2,1-3H3/t14?,15?,17-,22?/m1/s1.
What are the key properties of N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide?
N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide has a molecular weight of 318.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-tert-butylcyclohexyl)-cyanomethyl]benzenesulfinamide is sourced from PubChem (CID 69435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).