[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone

C15H20F2N2O3S — CID 119594454

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2O3S/c1-10(18)12-3-2-8-19(9-12)14(20)11-4-6-13(7-5-11)23(21,22)15(16)17/h4-7,10,12,15H,2-3,8-9,18H2,1H3
InChIKeyKCOKHIYUOMLBER-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.88
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone

[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone (PubChem CID 119594454) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
PubChem CID119594454
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2O3S/c1-10(18)12-3-2-8-19(9-12)14(20)11-4-6-13(7-5-11)23(21,22)15(16)17/h4-7,10,12,15H,2-3,8-9,18H2,1H3
InChIKeyKCOKHIYUOMLBER-UHFFFAOYSA-N
XLogP1.88
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119595101
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119592837
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]ethanamine
CID 63852993
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethylsulfonyl)thiophen-2-yl]methanone;hydrochloride
CID 119593600
N-[[4-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]ethanesulfonamide
CID 119595265
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide
CID 119595760
[4-(difluoromethylsulfonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 78768168
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone (CID 119594454) is [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone is CC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone?
The InChIKey is KCOKHIYUOMLBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10(18)12-3-2-8-19(9-12)14(20)11-4-6-13(7-5-11)23(21,22)15(16)17/h4-7,10,12,15H,2-3,8-9,18H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone?
[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone has a molecular weight of 346.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 119594454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).