N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide

C12H18N2O2S — CID 90832544

IUPACN-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide
SMILESC=C(C)c1cc(CN)cc(NS(=O)(=O)CC)c1
InChIInChI=1S/C12H18N2O2S/c1-4-17(15,16)14-12-6-10(8-13)5-11(7-12)9(2)3/h5-7,14H,2,4,8,13H2,1,3H3
InChIKeyRTXPBATUDFYQQK-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.94
Rot. Bonds5

About N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide

N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide (PubChem CID 90832544) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide
PubChem CID90832544
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide
SMILESC=C(C)c1cc(CN)cc(NS(=O)(=O)CC)c1
InChIInChI=1S/C12H18N2O2S/c1-4-17(15,16)14-12-6-10(8-13)5-11(7-12)9(2)3/h5-7,14H,2,4,8,13H2,1,3H3
InChIKeyRTXPBATUDFYQQK-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide?
The IUPAC name of N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide (CID 90832544) is N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide is C=C(C)c1cc(CN)cc(NS(=O)(=O)CC)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide?
The InChIKey is RTXPBATUDFYQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-17(15,16)14-12-6-10(8-13)5-11(7-12)9(2)3/h5-7,14H,2,4,8,13H2,1,3H3.
What are the key properties of N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide?
N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide has a molecular weight of 254.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-prop-1-en-2-ylphenyl]ethanesulfonamide is sourced from PubChem (CID 90832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).