N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide

C23H21N3O3S2 — CID 55380920

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O3S2/c1-16-11-12-18(13-21(16)31(28,29)25-14-17-7-3-2-4-8-17)23(27)24-15-22-26-19-9-5-6-10-20(19)30-22/h2-13,25H,14-15H2,1H3,(H,24,27)
InChIKeyYQVIHPQRBMSDQZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.01
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide (PubChem CID 55380920) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
PubChem CID55380920
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O3S2/c1-16-11-12-18(13-21(16)31(28,29)25-14-17-7-3-2-4-8-17)23(27)24-15-22-26-19-9-5-6-10-20(19)30-22/h2-13,25H,14-15H2,1H3,(H,24,27)
InChIKeyYQVIHPQRBMSDQZ-UHFFFAOYSA-N
XLogP4.01
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845
N-(1,3-benzothiazol-2-ylmethyl)-3-(ethylsulfamoyl)benzamide
CID 38284178
N-benzyl-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126384888
3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 60613005
N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
CID 35016747
3-(benzylsulfamoyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-4-methylbenzamide
CID 55854533
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
3-(benzylsulfamoyl)-4-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17480323
3-(benzylsulfamoyl)-4-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55505346
N-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 38284719
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide (CID 55380920) is N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide is Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide?
The InChIKey is YQVIHPQRBMSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-16-11-12-18(13-21(16)31(28,29)25-14-17-7-3-2-4-8-17)23(27)24-15-22-26-19-9-5-6-10-20(19)30-22/h2-13,25H,14-15H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide is sourced from PubChem (CID 55380920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).