1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid

C16H22N2O4S — CID 174647506

IUPAC1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESNCc1ccc(C=CCS(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O4S/c17-12-14-5-3-13(4-6-14)2-1-11-23(21,22)18-9-7-15(8-10-18)16(19)20/h1-6,15H,7-12,17H2,(H,19,20)
InChIKeyZBOXKJYIDVDBIO-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.28
Rot. Bonds6

About 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid

1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 174647506) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid
PubChem CID174647506
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESNCc1ccc(C=CCS(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O4S/c17-12-14-5-3-13(4-6-14)2-1-11-23(21,22)18-9-7-15(8-10-18)16(19)20/h1-6,15H,7-12,17H2,(H,19,20)
InChIKeyZBOXKJYIDVDBIO-UHFFFAOYSA-N
XLogP1.28
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(aziridin-1-ylsulfonyl)prop-1-enyl]phenyl]methanamine
CID 174752037
3-[4-(aminomethyl)phenyl]prop-2-ene-1-sulfonamide
CID 174751962
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 174415686
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 87405154
4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
CID 174667105
2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine
CID 174591186
1-[4-(aminomethyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102956939
4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
CID 70485202
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
CID 74066906

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid (CID 174647506) is 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid is NCc1ccc(C=CCS(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is ZBOXKJYIDVDBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c17-12-14-5-3-13(4-6-14)2-1-11-23(21,22)18-9-7-15(8-10-18)16(19)20/h1-6,15H,7-12,17H2,(H,19,20).
What are the key properties of 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174647506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).