4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

C20H28F3N3O3S — CID 86900559

IUPAC4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1
InChIInChI=1S/C20H28F3N3O3S/c21-20(22,23)15-24-19(27)16-7-9-18(10-8-16)30(28,29)26-13-5-6-17(14-26)25-11-3-1-2-4-12-25/h7-10,17H,1-6,11-15H2,(H,24,27)
InChIKeyLTLGHRXKNINQGW-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.01
Rot. Bonds5

About 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 86900559) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID86900559
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC Name4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1
InChIInChI=1S/C20H28F3N3O3S/c21-20(22,23)15-24-19(27)16-7-9-18(10-8-16)30(28,29)26-13-5-6-17(14-26)25-11-3-1-2-4-12-25/h7-10,17H,1-6,11-15H2,(H,24,27)
InChIKeyLTLGHRXKNINQGW-UHFFFAOYSA-N
XLogP3.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119984592
4-(2-methylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51294950
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
N-(2,2-difluoroethyl)-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzamide
CID 97139801
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119975015
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
4-[(1-methylpiperidin-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 78808928
4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 32737680
4-(2-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119970062
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90535472

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (CID 86900559) is 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1.
What is the InChIKey of 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LTLGHRXKNINQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c21-20(22,23)15-24-19(27)16-7-9-18(10-8-16)30(28,29)26-13-5-6-17(14-26)25-11-3-1-2-4-12-25/h7-10,17H,1-6,11-15H2,(H,24,27).
What are the key properties of 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86900559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).