2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide

C21H21N3O4S3 — CID 40796962

IUPAC2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C21H21N3O4S3/c25-20(18-5-1-2-6-19(18)30-14-16-4-3-12-28-16)23-15-7-9-17(10-8-15)31(26,27)24-21-22-11-13-29-21/h1-2,5-11,13,16H,3-4,12,14H2,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyGKPHOEFBYSQJOU-MRXNPFEDSA-N
MW475.62 g/mol
LogP4.47
Rot. Bonds8

About 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide

2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 40796962) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
PubChem CID40796962
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC Name2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C21H21N3O4S3/c25-20(18-5-1-2-6-19(18)30-14-16-4-3-12-28-16)23-15-7-9-17(10-8-15)31(26,27)24-21-22-11-13-29-21/h1-2,5-11,13,16H,3-4,12,14H2,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyGKPHOEFBYSQJOU-MRXNPFEDSA-N
XLogP4.47
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-(1,3-thiazol-2-yl)benzamide
CID 9043774
2-methylsulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2974593
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2161674
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-[3-(cyclopropylsulfamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55477836
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268
N-(4-acetyl-1,3-thiazol-2-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 51248248

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide (CID 40796962) is 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@H]1CCCO1.
What is the InChIKey of 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is GKPHOEFBYSQJOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c25-20(18-5-1-2-6-19(18)30-14-16-4-3-12-28-16)23-15-7-9-17(10-8-15)31(26,27)24-21-22-11-13-29-21/h1-2,5-11,13,16H,3-4,12,14H2,(H,22,24)(H,23,25)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide?
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 475.62 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-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 40796962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).