[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide

C12H18N2O4S — CID 174843523

IUPAC[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide
SMILESC=CC(N)=O.CCS(=O)(=O)Oc1ccccc1CN
InChIInChI=1S/C9H13NO3S.C3H5NO/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10;1-2-3(4)5/h3-6H,2,7,10H2,1H3;2H,1H2,(H2,4,5)
InChIKeyFDPAAZCZHOJOKT-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.53
Rot. Bonds5

About [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide

[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide (PubChem CID 174843523) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide
PubChem CID174843523
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide
SMILESC=CC(N)=O.CCS(=O)(=O)Oc1ccccc1CN
InChIInChI=1S/C9H13NO3S.C3H5NO/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10;1-2-3(4)5/h3-6H,2,7,10H2,1H3;2H,1H2,(H2,4,5)
InChIKeyFDPAAZCZHOJOKT-UHFFFAOYSA-N
XLogP0.53
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl) ethanesulfonate
CID 141068945
(2-formylphenyl) ethanesulfonate
CID 142982567
1-[2-(aminomethyl)phenyl]but-3-en-2-one
CID 116595964
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
CID 64698853
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[2-(aminomethyl)phenoxy]-N,N-diethylacetamide
CID 16771866
2-[2-(aminomethyl)phenyl]-1-(2-ethoxyphenyl)ethanone
CID 116595884
phthalic acid;prop-2-enamide
CID 89485931

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide?
The IUPAC name of [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide (CID 174843523) is [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide.
What is the SMILES notation for [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide?
The canonical SMILES for [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide is C=CC(N)=O.CCS(=O)(=O)Oc1ccccc1CN.
What is the InChIKey of [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide?
The InChIKey is FDPAAZCZHOJOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S.C3H5NO/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10;1-2-3(4)5/h3-6H,2,7,10H2,1H3;2H,1H2,(H2,4,5).
What are the key properties of [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide?
[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide has a molecular weight of 286.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide is sourced from PubChem (CID 174843523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).