N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide

C20H21N3O6S3 — CID 2945072

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1
InChIInChI=1S/C20H21N3O6S3/c1-31(25,26)16-8-9-17-18(11-16)30-20(22-17)23-19(24)13-4-6-15(7-5-13)32(27,28)21-12-14-3-2-10-29-14/h4-9,11,14,21H,2-3,10,12H2,1H3,(H,22,23,24)
InChIKeyKLBFFYQBBMTSGC-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.41
Rot. Bonds7

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide (PubChem CID 2945072) has the molecular formula C20H21N3O6S3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
PubChem CID2945072
Molecular FormulaC20H21N3O6S3
Molecular Weight495.60 g/mol
Exact Mass495.06
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1
InChIInChI=1S/C20H21N3O6S3/c1-31(25,26)16-8-9-17-18(11-16)30-20(22-17)23-19(24)13-4-6-15(7-5-13)32(27,28)21-12-14-3-2-10-29-14/h4-9,11,14,21H,2-3,10,12H2,1H3,(H,22,23,24)
InChIKeyKLBFFYQBBMTSGC-UHFFFAOYSA-N
XLogP2.41
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 43937113
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43937109
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
N-(1,3-benzothiazol-2-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24543349
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560940
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
N-(2,4-dimethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428381
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide (CID 2945072) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is KLBFFYQBBMTSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S3/c1-31(25,26)16-8-9-17-18(11-16)30-20(22-17)23-19(24)13-4-6-15(7-5-13)32(27,28)21-12-14-3-2-10-29-14/h4-9,11,14,21H,2-3,10,12H2,1H3,(H,22,23,24).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 495.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 2945072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).