2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C16H18N2O3S2 — CID 1094096

IUPAC2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2O3S2/c19-15(11-23(20,21)10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeyWIJGIJULWWQSOJ-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.58
Rot. Bonds5

About 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1094096) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1094096
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2O3S2/c19-15(11-23(20,21)10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeyWIJGIJULWWQSOJ-UHFFFAOYSA-N
XLogP2.58
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2449899
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 10344711
N-{4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]-5-[3-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 21914821
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[2-(4-methylsulfonylphenyl)ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21914896
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21915002
N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 57351276
n-[5-(4-Methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70682591
N-[4-methyl-5-(4-sulfamoyl-phenyl)-thiazol-2-yl]-acetamide
CID 70688908
2-(benzylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1094089
2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2190013
2-(phenylsulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2224305
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2300983

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 1094096) is 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is WIJGIJULWWQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-15(11-23(20,21)10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19).
What are the key properties of 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 350.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1094096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).