[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

C17H26N2O3S — CID 119595101

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)C1
InChIInChI=1S/C17H26N2O3S/c1-12(2)23(21,22)16-8-6-14(7-9-16)17(20)19-10-4-5-15(11-19)13(3)18/h6-9,12-13,15H,4-5,10-11,18H2,1-3H3
InChIKeyAOWCELRVJYTOOA-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.07
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 119595101) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID119595101
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)C1
InChIInChI=1S/C17H26N2O3S/c1-12(2)23(21,22)16-8-6-14(7-9-16)17(20)19-10-4-5-15(11-19)13(3)18/h6-9,12-13,15H,4-5,10-11,18H2,1-3H3
InChIKeyAOWCELRVJYTOOA-UHFFFAOYSA-N
XLogP2.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 119594454
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119592837
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
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
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081
N-[[4-[(3R)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 124691388
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119595891
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (CID 119595101) is [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone is CC(N)C1CCCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is AOWCELRVJYTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12(2)23(21,22)16-8-6-14(7-9-16)17(20)19-10-4-5-15(11-19)13(3)18/h6-9,12-13,15H,4-5,10-11,18H2,1-3H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 338.47 g/mol, XLogP of 2.07, 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-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 119595101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).