N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide

C20H12ClN3O2S2 — CID 46392537

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1
InChIInChI=1S/C20H12ClN3O2S2/c21-17-11-14(24-28(25,26)15-5-3-4-13(10-15)12-22)8-9-16(17)20-23-18-6-1-2-7-19(18)27-20/h1-11,24H
InChIKeyAJPPYFKUUMRELZ-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.29
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide (PubChem CID 46392537) has the molecular formula C20H12ClN3O2S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide
PubChem CID46392537
Molecular FormulaC20H12ClN3O2S2
Molecular Weight425.92 g/mol
Exact Mass425.01
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1
InChIInChI=1S/C20H12ClN3O2S2/c21-17-11-14(24-28(25,26)15-5-3-4-13(10-15)12-22)8-9-16(17)20-23-18-6-1-2-7-19(18)27-20/h1-11,24H
InChIKeyAJPPYFKUUMRELZ-UHFFFAOYSA-N
XLogP5.29
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
CID 46392507
N-(4-bromo-3-chlorophenyl)-3-cyanobenzenesulfonamide
CID 103822995
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 46392568
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
N-(3-cyanophenyl)-4-(2,4-dichlorophenyl)benzenesulfonamide
CID 155927046
N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 46392543
3-cyano-N-(4-phenoxyphenyl)benzenesulfonamide
CID 40604675
3-cyano-N-(1H-indol-5-yl)benzenesulfonamide
CID 5239673
N-[3-chloro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 46392562
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide (CID 46392537) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide?
The InChIKey is AJPPYFKUUMRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S2/c21-17-11-14(24-28(25,26)15-5-3-4-13(10-15)12-22)8-9-16(17)20-23-18-6-1-2-7-19(18)27-20/h1-11,24H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide has a molecular weight of 425.92 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 46392537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).