N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride

C18H29ClFN3O3S — CID 119435042

IUPACN-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H28FN3O3S.ClH/c1-14(20)17-6-3-4-13-22(17)18(23)7-5-12-21(2)26(24,25)16-10-8-15(19)9-11-16;/h8-11,14,17H,3-7,12-13,20H2,1-2H3;1H
InChIKeyBOCUSRPEVLCALZ-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.38
Rot. Bonds7

About N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride

N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 119435042) has the molecular formula C18H29ClFN3O3S and a molecular weight of 421.97 g/mol. Its IUPAC name is N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
PubChem CID119435042
Molecular FormulaC18H29ClFN3O3S
Molecular Weight421.97 g/mol
Exact Mass421.16
IUPAC NameN-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H28FN3O3S.ClH/c1-14(20)17-6-3-4-13-22(17)18(23)7-5-12-21(2)26(24,25)16-10-8-15(19)9-11-16;/h8-11,14,17H,3-7,12-13,20H2,1-2H3;1H
InChIKeyBOCUSRPEVLCALZ-UHFFFAOYSA-N
XLogP2.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 120820249
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride (CID 119435042) is N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride is CC(N)C1CCCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is BOCUSRPEVLCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3S.ClH/c1-14(20)17-6-3-4-13-22(17)18(23)7-5-12-21(2)26(24,25)16-10-8-15(19)9-11-16;/h8-11,14,17H,3-7,12-13,20H2,1-2H3;1H.
What are the key properties of N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119435042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).