4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide

C17H20N4O2S2 — CID 8811194

IUPAC4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C(\C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C17H20N4O2S2/c1-4-21(5-2)25(22,23)16-8-6-15(7-9-16)19-11-14(10-18)17-20-13(3)12-24-17/h6-9,11-12,19H,4-5H2,1-3H3/b14-11+
InChIKeyHOJZCPSTJMXRKW-SDNWHVSQSA-N
MW376.51 g/mol
LogP3.46
Rot. Bonds7

About 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide

4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 8811194) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID8811194
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C(\C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C17H20N4O2S2/c1-4-21(5-2)25(22,23)16-8-6-15(7-9-16)19-11-14(10-18)17-20-13(3)12-24-17/h6-9,11-12,19H,4-5H2,1-3H3/b14-11+
InChIKeyHOJZCPSTJMXRKW-SDNWHVSQSA-N
XLogP3.46
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
CID 5215982
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 24502053
ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate
CID 27651570

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide (CID 8811194) is 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/C=C(\C#N)c2nc(C)cs2)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is HOJZCPSTJMXRKW-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-4-21(5-2)25(22,23)16-8-6-15(7-9-16)19-11-14(10-18)17-20-13(3)12-24-17/h6-9,11-12,19H,4-5H2,1-3H3/b14-11+.
What are the key properties of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide?
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 376.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 8811194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).