1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide

C14H27NO3S — CID 58623277

IUPAC1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide
SMILESCCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1
InChIInChI=1S/C14H27NO3S/c1-5-6-11-19(17,18)14(12(16)15-4)9-7-13(2,3)8-10-14/h5-11H2,1-4H3,(H,15,16)
InChIKeyZQKAVGJBXVWTDO-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.29
Rot. Bonds5

About 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide

1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide (PubChem CID 58623277) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide
PubChem CID58623277
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide
SMILESCCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1
InChIInChI=1S/C14H27NO3S/c1-5-6-11-19(17,18)14(12(16)15-4)9-7-13(2,3)8-10-14/h5-11H2,1-4H3,(H,15,16)
InChIKeyZQKAVGJBXVWTDO-UHFFFAOYSA-N
XLogP2.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide (CID 58623277) is 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide is CCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1.
What is the InChIKey of 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide?
The InChIKey is ZQKAVGJBXVWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-5-6-11-19(17,18)14(12(16)15-4)9-7-13(2,3)8-10-14/h5-11H2,1-4H3,(H,15,16).
What are the key properties of 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide?
1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide has a molecular weight of 289.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 58623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).