N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide

C23H20ClN3O3S2 — CID 25493934

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3O3S2/c1-15(22-25-20-8-3-4-9-21(20)31-22)27(2)23(28)16-6-5-7-19(14-16)32(29,30)26-18-12-10-17(24)11-13-18/h3-15,26H,1-2H3/t15-/m0/s1
InChIKeyZMSWXABSMNDGIQ-HNNXBMFYSA-N
MW486.02 g/mol
LogP5.58
Rot. Bonds6

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide (PubChem CID 25493934) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
PubChem CID25493934
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3O3S2/c1-15(22-25-20-8-3-4-9-21(20)31-22)27(2)23(28)16-6-5-7-19(14-16)32(29,30)26-18-12-10-17(24)11-13-18/h3-15,26H,1-2H3/t15-/m0/s1
InChIKeyZMSWXABSMNDGIQ-HNNXBMFYSA-N
XLogP5.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
CID 25407589
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 9406307
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 112807167
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide (CID 25493934) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide?
The InChIKey is ZMSWXABSMNDGIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-15(22-25-20-8-3-4-9-21(20)31-22)27(2)23(28)16-6-5-7-19(14-16)32(29,30)26-18-12-10-17(24)11-13-18/h3-15,26H,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide has a molecular weight of 486.02 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 25493934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).