(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine

C11H14FNO2S — CID 170972349

IUPAC(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine
SMILESCc1cccc(S(=O)(=O)C/C(=C/F)CN)c1
InChIInChI=1S/C11H14FNO2S/c1-9-3-2-4-11(5-9)16(14,15)8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+
InChIKeyNPQWCSSEBGSITP-UXBLZVDNSA-N
MW243.30 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine (PubChem CID 170972349) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine
PubChem CID170972349
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine
SMILESCc1cccc(S(=O)(=O)C/C(=C/F)CN)c1
InChIInChI=1S/C11H14FNO2S/c1-9-3-2-4-11(5-9)16(14,15)8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+
InChIKeyNPQWCSSEBGSITP-UXBLZVDNSA-N
XLogP1.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-fluoro-2-[(3-fluorophenyl)sulfonylmethyl]prop-2-en-1-amine
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CID 64758113
4-[(3-methylphenyl)sulfonylmethyl]phenol
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CID 117037739
1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone
CID 64635830
3-(3-methylphenyl)sulfonyl-2-phenylpropan-1-amine
CID 64698276
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
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1-(3-chloropropylsulfonyl)-3-methylbenzene
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3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine (CID 170972349) is (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine is Cc1cccc(S(=O)(=O)C/C(=C/F)CN)c1.
What is the InChIKey of (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine?
The InChIKey is NPQWCSSEBGSITP-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-9-3-2-4-11(5-9)16(14,15)8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+.
What are the key properties of (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine has a molecular weight of 243.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 170972349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).