N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide

C19H21N3O3S2 — CID 30969500

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)Nc1nc2c(C)ccc(C)c2s1)S(C)(=O)=O
InChIInChI=1S/C19H21N3O3S2/c1-12-7-5-6-8-15(12)22(27(4,24)25)11-16(23)20-19-21-17-13(2)9-10-14(3)18(17)26-19/h5-10H,11H2,1-4H3,(H,20,21,23)
InChIKeyQIGSCEWTSLJCKS-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.63
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 30969500) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID30969500
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)Nc1nc2c(C)ccc(C)c2s1)S(C)(=O)=O
InChIInChI=1S/C19H21N3O3S2/c1-12-7-5-6-8-15(12)22(27(4,24)25)11-16(23)20-19-21-17-13(2)9-10-14(3)18(17)26-19/h5-10H,11H2,1-4H3,(H,20,21,23)
InChIKeyQIGSCEWTSLJCKS-UHFFFAOYSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyl-N-methylsulfonylanilino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 8025177
2-(2-methyl-N-methylsulfonylanilino)-N-naphthalen-1-ylacetamide
CID 1372880
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 24568505
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139655
2-(2-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1317403
2-(2-chloro-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 1362391
N-[2-(N-methylanilino)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55726000
N-(3,5-dimethoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 8572707
2-(2-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 8574795
N-(2-ethyl-6-methylphenyl)-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 113154123
2-(2-methyl-N-methylsulfonylanilino)-N-(4-nitrophenyl)acetamide
CID 2874689
2-(2-methyl-N-methylsulfonylanilino)-N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363518

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide (CID 30969500) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide is Cc1ccccc1N(CC(=O)Nc1nc2c(C)ccc(C)c2s1)S(C)(=O)=O.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is QIGSCEWTSLJCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12-7-5-6-8-15(12)22(27(4,24)25)11-16(23)20-19-21-17-13(2)9-10-14(3)18(17)26-19/h5-10H,11H2,1-4H3,(H,20,21,23).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30969500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).