N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C18H16F3N3O3S2 — CID 4782747

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)sc2c1
InChIInChI=1S/C18H16F3N3O3S2/c1-11-6-7-13-14(10-11)28-17(23-13)24-16(25)8-9-22-29(26,27)15-5-3-2-4-12(15)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,23,24,25)
InChIKeyDPOHFXRCUPVYRO-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.93
Rot. Bonds6

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 4782747) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID4782747
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)sc2c1
InChIInChI=1S/C18H16F3N3O3S2/c1-11-6-7-13-14(10-11)28-17(23-13)24-16(25)8-9-22-29(26,27)15-5-3-2-4-12(15)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,23,24,25)
InChIKeyDPOHFXRCUPVYRO-UHFFFAOYSA-N
XLogP3.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-(4-methyl-2-pyridinyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17404636
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24564334
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 24636271
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15994155
2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 4782747) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is DPOHFXRCUPVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-11-6-7-13-14(10-11)28-17(23-13)24-16(25)8-9-22-29(26,27)15-5-3-2-4-12(15)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,23,24,25).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 443.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 4782747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).