3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C17H14F2N2O4S2 — CID 19584138

IUPAC3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H14F2N2O4S2/c18-16(19)25-11-6-7-13-14(10-11)26-17(20-13)21-15(22)8-9-27(23,24)12-4-2-1-3-5-12/h1-7,10,16H,8-9H2,(H,20,21,22)
InChIKeyWVBANRMTZTZIPP-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.70
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 19584138) has the molecular formula C17H14F2N2O4S2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID19584138
Molecular FormulaC17H14F2N2O4S2
Molecular Weight412.44 g/mol
Exact Mass412.04
IUPAC Name3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H14F2N2O4S2/c18-16(19)25-11-6-7-13-14(10-11)26-17(20-13)21-15(22)8-9-27(23,24)12-4-2-1-3-5-12/h1-7,10,16H,8-9H2,(H,20,21,22)
InChIKeyWVBANRMTZTZIPP-UHFFFAOYSA-N
XLogP3.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
3-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)propanamide
CID 18560845
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 19584138) is 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(OC(F)F)cc2s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is WVBANRMTZTZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S2/c18-16(19)25-11-6-7-13-14(10-11)26-17(20-13)21-15(22)8-9-27(23,24)12-4-2-1-3-5-12/h1-7,10,16H,8-9H2,(H,20,21,22).
What are the key properties of 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 412.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 19584138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).