2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C26H24ClN3O5S2 — CID 100755954

IUPAC2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O5S2/c27-21-9-3-1-6-17(21)16-30-23-12-11-19(14-24(23)36-26(30)32)37(33,34)29-22-10-4-2-8-20(22)25(31)28-15-18-7-5-13-35-18/h1-4,6,8-12,14,18,29H,5,7,13,15-16H2,(H,28,31)/t18-/m1/s1
InChIKeyYWBSLIKDBFDWJJ-GOSISDBHSA-N
MW558.08 g/mol
LogP4.47
Rot. Bonds8

About 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 100755954) has the molecular formula C26H24ClN3O5S2 and a molecular weight of 558.08 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID100755954
Molecular FormulaC26H24ClN3O5S2
Molecular Weight558.08 g/mol
Exact Mass557.08
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O5S2/c27-21-9-3-1-6-17(21)16-30-23-12-11-19(14-24(23)36-26(30)32)37(33,34)29-22-10-4-2-8-20(22)25(31)28-15-18-7-5-13-35-18/h1-4,6,8-12,14,18,29H,5,7,13,15-16H2,(H,28,31)/t18-/m1/s1
InChIKeyYWBSLIKDBFDWJJ-GOSISDBHSA-N
XLogP4.47
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650
N-benzyl-2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzamide
CID 100741003
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491121
2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8843753
2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8843752
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133189831
2-[(3-chloro-2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55902296
3-[(2-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 18108761
2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 100740976
methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate
CID 100755235

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 100755954) is 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is YWBSLIKDBFDWJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24ClN3O5S2/c27-21-9-3-1-6-17(21)16-30-23-12-11-19(14-24(23)36-26(30)32)37(33,34)29-22-10-4-2-8-20(22)25(31)28-15-18-7-5-13-35-18/h1-4,6,8-12,14,18,29H,5,7,13,15-16H2,(H,28,31)/t18-/m1/s1.
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 558.08 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 100755954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).