3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide

C22H31F3N2O3S — CID 24621442

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H31F3N2O3S/c23-22(24,25)18-6-5-7-19(16-18)26-21(28)13-10-17-8-11-20(12-9-17)31(29,30)27-14-3-1-2-4-15-27/h8-9,11-12,18-19H,1-7,10,13-16H2,(H,26,28)
InChIKeyRSDFYKCELOMVDT-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 24621442) has the molecular formula C22H31F3N2O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID24621442
Molecular FormulaC22H31F3N2O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H31F3N2O3S/c23-22(24,25)18-6-5-7-19(16-18)26-21(28)13-10-17-8-11-20(12-9-17)31(29,30)27-14-3-1-2-4-15-27/h8-9,11-12,18-19H,1-7,10,13-16H2,(H,26,28)
InChIKeyRSDFYKCELOMVDT-UHFFFAOYSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-piperidin-3-ylpropanamide
CID 119424951
3-(4-piperidin-1-ylsulfonylphenyl)-N-pyrrolidin-3-ylpropanamide
CID 119450862
N-(2-methylpiperidin-4-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 120599611
N-pyrrolidin-3-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119450219
3-[4-(difluoromethoxy)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 78848521
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]thiophene-2-carboxamide
CID 24670564
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55735412
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
3-(2-hydroxyphenyl)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 31061764
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55690967

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide (CID 24621442) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is RSDFYKCELOMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3S/c23-22(24,25)18-6-5-7-19(16-18)26-21(28)13-10-17-8-11-20(12-9-17)31(29,30)27-14-3-1-2-4-15-27/h8-9,11-12,18-19H,1-7,10,13-16H2,(H,26,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 460.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 24621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).