N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

C17H14ClFN2O3S2 — CID 7254392

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCc1c(Cl)ccc2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-7-14-16(10)21-17(25-14)20-15(22)8-9-26(23,24)12-4-2-11(19)3-5-12/h2-7H,8-9H2,1H3,(H,20,21,22)
InChIKeyYJWOBCJZRUBSPG-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.20
Rot. Bonds5

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 7254392) has the molecular formula C17H14ClFN2O3S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID7254392
Molecular FormulaC17H14ClFN2O3S2
Molecular Weight412.90 g/mol
Exact Mass412.01
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCc1c(Cl)ccc2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-7-14-16(10)21-17(25-14)20-15(22)8-9-26(23,24)12-4-2-11(19)3-5-12/h2-7H,8-9H2,1H3,(H,20,21,22)
InChIKeyYJWOBCJZRUBSPG-UHFFFAOYSA-N
XLogP4.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953418
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586007
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544182
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41151739
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544666
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (CID 7254392) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is Cc1c(Cl)ccc2sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is YJWOBCJZRUBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-7-14-16(10)21-17(25-14)20-15(22)8-9-26(23,24)12-4-2-11(19)3-5-12/h2-7H,8-9H2,1H3,(H,20,21,22).
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 412.90 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 7254392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).