4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide

C19H16N4O2S2 — CID 2316500

IUPAC4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N4O2S2/c20-11-3-13-23(14-4-12-21)27(24,25)16-9-7-15(8-10-16)19-22-17-5-1-2-6-18(17)26-19/h1-2,5-10H,3-4,13-14H2
InChIKeyAWOYWMQESODUTR-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.78
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide

4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide (PubChem CID 2316500) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
PubChem CID2316500
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N4O2S2/c20-11-3-13-23(14-4-12-21)27(24,25)16-9-7-15(8-10-16)19-22-17-5-1-2-6-18(17)26-19/h1-2,5-10H,3-4,13-14H2
InChIKeyAWOYWMQESODUTR-UHFFFAOYSA-N
XLogP3.78
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 5063786
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 4143756
N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998457
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
N-(1,3-benzothiazol-2-ylmethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
CID 22110909

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide (CID 2316500) is 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The InChIKey is AWOYWMQESODUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c20-11-3-13-23(14-4-12-21)27(24,25)16-9-7-15(8-10-16)19-22-17-5-1-2-6-18(17)26-19/h1-2,5-10H,3-4,13-14H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide has a molecular weight of 396.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 2316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).