N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide

C15H29NO4S — CID 75407232

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C15H29NO4S/c1-14(2,3)12-5-8-15(18,9-6-12)11-16-13(17)7-10-21(4,19)20/h12,18H,5-11H2,1-4H3,(H,16,17)
InChIKeyXENTYXQTAKIUCL-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.50
Rot. Bonds5

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide (PubChem CID 75407232) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide
PubChem CID75407232
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C15H29NO4S/c1-14(2,3)12-5-8-15(18,9-6-12)11-16-13(17)7-10-21(4,19)20/h12,18H,5-11H2,1-4H3,(H,16,17)
InChIKeyXENTYXQTAKIUCL-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide (CID 75407232) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide is CC(C)(C)C1CCC(O)(CNC(=O)CCS(C)(=O)=O)CC1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide?
The InChIKey is XENTYXQTAKIUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-14(2,3)12-5-8-15(18,9-6-12)11-16-13(17)7-10-21(4,19)20/h12,18H,5-11H2,1-4H3,(H,16,17).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide has a molecular weight of 319.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 75407232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).