N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide

C21H17FN2O3S2 — CID 18585950

IUPACN-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H17FN2O3S2/c22-15-8-10-16(11-9-15)29(26,27)13-3-6-19(25)23-21-24-20-17-5-2-1-4-14(17)7-12-18(20)28-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,25)
InChIKeyFKUISKOFIZLBGK-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.78
Rot. Bonds6

About N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide

N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 18585950) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID18585950
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H17FN2O3S2/c22-15-8-10-16(11-9-15)29(26,27)13-3-6-19(25)23-21-24-20-17-5-2-1-4-14(17)7-12-18(20)28-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,25)
InChIKeyFKUISKOFIZLBGK-UHFFFAOYSA-N
XLogP4.78
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide (CID 18585950) is N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide is O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is FKUISKOFIZLBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c22-15-8-10-16(11-9-15)29(26,27)13-3-6-19(25)23-21-24-20-17-5-2-1-4-14(17)7-12-18(20)28-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,25).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide?
N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 428.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18585950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).