N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide

C22H19N3O4S2 — CID 31101472

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-29-19-8-4-2-6-17(19)25-31(27,28)16-12-10-15(11-13-16)22(26)23-14-21-24-18-7-3-5-9-20(18)30-21/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyFBCXVEVASQPVGD-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.04
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide

N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 31101472) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
PubChem CID31101472
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-29-19-8-4-2-6-17(19)25-31(27,28)16-12-10-15(11-13-16)22(26)23-14-21-24-18-7-3-5-9-20(18)30-21/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyFBCXVEVASQPVGD-UHFFFAOYSA-N
XLogP4.04
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845
4-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 30861048
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
N-[(3,5-difluorophenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 37391318
N-[[4-(ethoxymethyl)phenyl]methyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 30873016
N-(1,3-benzothiazol-2-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24543349
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 30580999
4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832379
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
4-[(2-fluorophenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 9246337
propan-2-yl 2-[[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]acetate
CID 56546673
4-[(2-methoxyphenyl)sulfamoyl]-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 30890199

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide (CID 31101472) is N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is FBCXVEVASQPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-29-19-8-4-2-6-17(19)25-31(27,28)16-12-10-15(11-13-16)22(26)23-14-21-24-18-7-3-5-9-20(18)30-21/h2-13,25H,14H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 31101472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).