N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide

C20H22ClN3O3S2 — CID 41440134

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22ClN3O3S2/c1-4-24(5-2)29(26,27)14-10-11-16(21)15(12-14)20(25)23(3)13-19-22-17-8-6-7-9-18(17)28-19/h6-12H,4-5,13H2,1-3H3
InChIKeyZDKSELIAXHPTEH-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.25
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide (PubChem CID 41440134) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
PubChem CID41440134
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22ClN3O3S2/c1-4-24(5-2)29(26,27)14-10-11-16(21)15(12-14)20(25)23(3)13-19-22-17-8-6-7-9-18(17)28-19/h6-12H,4-5,13H2,1-3H3
InChIKeyZDKSELIAXHPTEH-UHFFFAOYSA-N
XLogP4.25
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(dimethylsulfamoyl)-N-ethylbenzamide
CID 18193284
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55545478
2-chloro-5-(diethylsulfamoyl)-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 31138592
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-(cyclopropylsulfamoyl)-N-methylbenzamide
CID 55389438
N-(1,3-benzothiazol-2-yl)-5-(diethylsulfamoyl)-2-fluoro-N-methylbenzamide
CID 34255200
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 8568025
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112765302
N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
CID 112820955
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 18117561
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide (CID 41440134) is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide?
The InChIKey is ZDKSELIAXHPTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-4-24(5-2)29(26,27)14-10-11-16(21)15(12-14)20(25)23(3)13-19-22-17-8-6-7-9-18(17)28-19/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide has a molecular weight of 452.00 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 41440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).