N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide

C21H16ClFN2O2S2 — CID 46392544

IUPACN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3Cl)sc2c1
InChIInChI=1S/C21H16ClFN2O2S2/c1-12-3-8-18-19(9-12)28-21(24-18)16-7-6-15(11-17(16)22)25-29(26,27)20-10-14(23)5-4-13(20)2/h3-11,25H,1-2H3
InChIKeyYYLISPCKEFGCRA-UHFFFAOYSA-N
MW446.96 g/mol
LogP6.17
Rot. Bonds4

About N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide

N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 46392544) has the molecular formula C21H16ClFN2O2S2 and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID46392544
Molecular FormulaC21H16ClFN2O2S2
Molecular Weight446.96 g/mol
Exact Mass446.03
IUPAC NameN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3Cl)sc2c1
InChIInChI=1S/C21H16ClFN2O2S2/c1-12-3-8-18-19(9-12)28-21(24-18)16-7-6-15(11-17(16)22)25-29(26,27)20-10-14(23)5-4-13(20)2/h3-11,25H,1-2H3
InChIKeyYYLISPCKEFGCRA-UHFFFAOYSA-N
XLogP6.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 46392575
N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 46392543
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 46392568
N-(4-amino-3-chlorophenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43604420
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
N-(3-chloro-4-methylphenyl)-2,5-difluorobenzenesulfonamide
CID 9234950
N-(3,5-dichloro-4-hydroxyphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 82880647
2,5-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 852255
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22202667
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1H-imidazole-5-sulfonamide
CID 50835429
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
N-(2-chlorophenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 47308992

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide (CID 46392544) is N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3Cl)sc2c1.
What is the InChIKey of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is YYLISPCKEFGCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S2/c1-12-3-8-18-19(9-12)28-21(24-18)16-7-6-15(11-17(16)22)25-29(26,27)20-10-14(23)5-4-13(20)2/h3-11,25H,1-2H3.
What are the key properties of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 46392544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).