4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide

C12H23NO3S — CID 47269287

IUPAC4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-17(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyGTSJIPDKIXELSD-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.91
Rot. Bonds2

About 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide

4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide (PubChem CID 47269287) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide
PubChem CID47269287
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-17(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyGTSJIPDKIXELSD-UHFFFAOYSA-N
XLogP1.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide (CID 47269287) is 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)NS(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide?
The InChIKey is GTSJIPDKIXELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-17(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide?
4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide has a molecular weight of 261.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-methylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 47269287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).