(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine

C15H22FNO2S — CID 102177219

IUPAC(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
SMILESCCN(CC)C/C(F)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO2S/c1-4-17(5-2)12-14(16)10-11-20(18,19)15-8-6-13(3)7-9-15/h6-10H,4-5,11-12H2,1-3H3/b14-10-
InChIKeyGJYPCVQJPQGFQK-UVTDQMKNSA-N
MW299.41 g/mol
LogP2.96
Rot. Bonds7

About (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine

(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine (PubChem CID 102177219) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
PubChem CID102177219
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
SMILESCCN(CC)C/C(F)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO2S/c1-4-17(5-2)12-14(16)10-11-20(18,19)15-8-6-13(3)7-9-15/h6-10H,4-5,11-12H2,1-3H3/b14-10-
InChIKeyGJYPCVQJPQGFQK-UVTDQMKNSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
CID 15156181
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine?
The IUPAC name of (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine (CID 102177219) is (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine.
What is the SMILES notation for (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine?
The canonical SMILES for (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine is CCN(CC)C/C(F)=C/CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine?
The InChIKey is GJYPCVQJPQGFQK-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-4-17(5-2)12-14(16)10-11-20(18,19)15-8-6-13(3)7-9-15/h6-10H,4-5,11-12H2,1-3H3/b14-10-.
What are the key properties of (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine?
(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine has a molecular weight of 299.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine is sourced from PubChem (CID 102177219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).