4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline

C18H20ClNO2S — CID 134920855

IUPAC4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C(\Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-3-20(4-2)16-12-10-15(11-13-16)14-18(19)23(21,22)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyZEXJZTPPHGVZFK-NBVRZTHBSA-N
MW349.88 g/mol
LogP4.54
Rot. Bonds6

About 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline

4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline (PubChem CID 134920855) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
PubChem CID134920855
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C(\Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-3-20(4-2)16-12-10-15(11-13-16)14-18(19)23(21,22)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyZEXJZTPPHGVZFK-NBVRZTHBSA-N
XLogP4.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 5335146
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
4-[(Z)-2-chloro-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 8727097
1-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-2-chlorobenzene
CID 42604498
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
N,N-diethylaniline
CID 7061
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
(Z)-3-[4-(diethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83951109
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline (CID 134920855) is 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C(\Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline?
The InChIKey is ZEXJZTPPHGVZFK-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-3-20(4-2)16-12-10-15(11-13-16)14-18(19)23(21,22)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+.
What are the key properties of 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline?
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline has a molecular weight of 349.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline is sourced from PubChem (CID 134920855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).