(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride

C10H15Cl2FN2O2S — CID 146317822

IUPAC(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride
SMILESCc1ccncc1S(=O)(=O)C/C(F)=C/CN.Cl.Cl
InChIInChI=1S/C10H13FN2O2S.2ClH/c1-8-3-5-13-6-10(8)16(14,15)7-9(11)2-4-12;;/h2-3,5-6H,4,7,12H2,1H3;2*1H/b9-2-;;
InChIKeyDDGYFCHTRVRICC-QKPIXOABSA-N
MW317.21 g/mol
LogP1.82
Rot. Bonds4

About (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride

(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride (PubChem CID 146317822) has the molecular formula C10H15Cl2FN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride
PubChem CID146317822
Molecular FormulaC10H15Cl2FN2O2S
Molecular Weight317.21 g/mol
Exact Mass316.02
IUPAC Name(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride
SMILESCc1ccncc1S(=O)(=O)C/C(F)=C/CN.Cl.Cl
InChIInChI=1S/C10H13FN2O2S.2ClH/c1-8-3-5-13-6-10(8)16(14,15)7-9(11)2-4-12;;/h2-3,5-6H,4,7,12H2,1H3;2*1H/b9-2-;;
InChIKeyDDGYFCHTRVRICC-QKPIXOABSA-N
XLogP1.82
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride?
The IUPAC name of (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride (CID 146317822) is (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride.
What is the SMILES notation for (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride?
The canonical SMILES for (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride is Cc1ccncc1S(=O)(=O)C/C(F)=C/CN.Cl.Cl.
What is the InChIKey of (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride?
The InChIKey is DDGYFCHTRVRICC-QKPIXOABSA-N. The full InChI is InChI=1S/C10H13FN2O2S.2ClH/c1-8-3-5-13-6-10(8)16(14,15)7-9(11)2-4-12;;/h2-3,5-6H,4,7,12H2,1H3;2*1H/b9-2-;;.
What are the key properties of (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride?
(Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride has a molecular weight of 317.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[(4-methyl-3-pyridinyl)sulfonyl]but-2-en-1-amine;dihydrochloride is sourced from PubChem (CID 146317822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).