N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride

C18H27ClFN3O4S — CID 119479934

IUPACN-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCC(CC(=O)N1CCCC(C(=O)NCCN)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H26FN3O4S.ClH/c1-13(27(25,26)16-6-4-15(19)5-7-16)11-17(23)22-10-2-3-14(12-22)18(24)21-9-8-20;/h4-7,13-14H,2-3,8-12,20H2,1H3,(H,21,24);1H
InChIKeyKBRKPSPANQMBAG-UHFFFAOYSA-N
MW435.95 g/mol
LogP1.11
Rot. Bonds7

About N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119479934) has the molecular formula C18H27ClFN3O4S and a molecular weight of 435.95 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119479934
Molecular FormulaC18H27ClFN3O4S
Molecular Weight435.95 g/mol
Exact Mass435.14
IUPAC NameN-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCC(CC(=O)N1CCCC(C(=O)NCCN)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H26FN3O4S.ClH/c1-13(27(25,26)16-6-4-15(19)5-7-16)11-17(23)22-10-2-3-14(12-22)18(24)21-9-8-20;/h4-7,13-14H,2-3,8-12,20H2,1H3,(H,21,24);1H
InChIKeyKBRKPSPANQMBAG-UHFFFAOYSA-N
XLogP1.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-[3-(3-fluorophenyl)butanoyl]piperidine-3-carboxamide
CID 119480418
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479231
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 119410098
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide
CID 119479232
N-(2-aminoethyl)-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxamide
CID 119480003
N-(2-aminoethyl)-1-[2-(2,6-difluorophenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482040
N-(2-aminoethyl)-1-[3-(cyclohexanecarbonylamino)butanoyl]piperidine-3-carboxamide
CID 119479921
N-(2-aminoethyl)-1-[4-[(4-fluorobenzoyl)amino]butanoyl]piperidine-3-carboxamide
CID 119480053
N-(2-aminoethyl)-1-propanoylpiperidine-3-carboxamide;hydrochloride
CID 119385384
1-acetyl-N-[2-(4-fluorophenyl)sulfonylethyl]piperidine-3-carboxamide
CID 72937364
N-(2-aminoethyl)-1-[3-(3-methoxyphenyl)butanoyl]piperidine-3-carboxamide
CID 119481601
N-(2-aminoethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971355

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride (CID 119479934) is N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride is CC(CC(=O)N1CCCC(C(=O)NCCN)C1)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is KBRKPSPANQMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S.ClH/c1-13(27(25,26)16-6-4-15(19)5-7-16)11-17(23)22-10-2-3-14(12-22)18(24)21-9-8-20;/h4-7,13-14H,2-3,8-12,20H2,1H3,(H,21,24);1H.
What are the key properties of N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119479934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).