N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide

C23H20ClN3O3S2 — CID 100792074

IUPACN-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-16-2-4-17(5-3-16)14-27(32(29,30)21-9-6-19(24)7-10-21)15-23(28)26-20-8-11-22-18(12-20)13-25-31-22/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyUXMHZXBXRICBPK-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.09
Rot. Bonds7

About N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide

N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide (PubChem CID 100792074) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
PubChem CID100792074
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC NameN-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-16-2-4-17(5-3-16)14-27(32(29,30)21-9-6-19(24)7-10-21)15-23(28)26-20-8-11-22-18(12-20)13-25-31-22/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyUXMHZXBXRICBPK-UHFFFAOYSA-N
XLogP5.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100792937
N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 100795907
N-(1,2-benzothiazol-5-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790245
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 3372862
N-(3-acetylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 1329241
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-ethoxyphenyl)acetamide
CID 2173217
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 28544810

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide (CID 100792074) is N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide is Cc1ccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide?
The InChIKey is UXMHZXBXRICBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-16-2-4-17(5-3-16)14-27(32(29,30)21-9-6-19(24)7-10-21)15-23(28)26-20-8-11-22-18(12-20)13-25-31-22/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide?
N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide has a molecular weight of 486.02 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 100792074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).