2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C13H13F3N4O5S2 — CID 122656861

IUPAC2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)(=O)NCC(=O)NCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C13H13F3N4O5S2/c1-27(23,24)18-6-10(21)17-5-11(22)20-12-19-8-3-2-7(4-9(8)26-12)25-13(14,15)16/h2-4,18H,5-6H2,1H3,(H,17,21)(H,19,20,22)
InChIKeyQSMJNQGPQKLHQO-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.80
Rot. Bonds7

About 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122656861) has the molecular formula C13H13F3N4O5S2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID122656861
Molecular FormulaC13H13F3N4O5S2
Molecular Weight426.40 g/mol
Exact Mass426.03
IUPAC Name2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)(=O)NCC(=O)NCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C13H13F3N4O5S2/c1-27(23,24)18-6-10(21)17-5-11(22)20-12-19-8-3-2-7(4-9(8)26-12)25-13(14,15)16/h2-4,18H,5-6H2,1H3,(H,17,21)(H,19,20,22)
InChIKeyQSMJNQGPQKLHQO-UHFFFAOYSA-N
XLogP0.80
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]-2-(piperidin-4-ylamino)acetamide
CID 175748168
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 155613720
3-(methanesulfonamido)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 35994079

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 122656861) is 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is CS(=O)(=O)NCC(=O)NCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is QSMJNQGPQKLHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O5S2/c1-27(23,24)18-6-10(21)17-5-11(22)20-12-19-8-3-2-7(4-9(8)26-12)25-13(14,15)16/h2-4,18H,5-6H2,1H3,(H,17,21)(H,19,20,22).
What are the key properties of 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 426.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122656861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).