N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

C18H16ClFN2O3S2 — CID 18586007

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1ccc(Cl)c2sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C18H16ClFN2O3S2/c1-11-4-9-14(19)17-16(11)22-18(26-17)21-15(23)3-2-10-27(24,25)13-7-5-12(20)6-8-13/h4-9H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyDKYMZDCAZBEQKN-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.59
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 18586007) has the molecular formula C18H16ClFN2O3S2 and a molecular weight of 426.92 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID18586007
Molecular FormulaC18H16ClFN2O3S2
Molecular Weight426.92 g/mol
Exact Mass426.03
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1ccc(Cl)c2sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C18H16ClFN2O3S2/c1-11-4-9-14(19)17-16(11)22-18(26-17)21-15(23)3-2-10-27(24,25)13-7-5-12(20)6-8-13/h4-9H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyDKYMZDCAZBEQKN-UHFFFAOYSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (CID 18586007) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is Cc1ccc(Cl)c2sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is DKYMZDCAZBEQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3S2/c1-11-4-9-14(19)17-16(11)22-18(26-17)21-15(23)3-2-10-27(24,25)13-7-5-12(20)6-8-13/h4-9H,2-3,10H2,1H3,(H,21,22,23).
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 426.92 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18586007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).