2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide

C20H21N3O4S2 — CID 100530060

IUPAC2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H21N3O4S2/c1-13-5-7-15(29(26,27)23-9-3-4-10-23)12-16(13)19(24)21-14-6-8-17-18(11-14)28-20(25)22(17)2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyUMOAJUAIHNTKON-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.95
Rot. Bonds4

About 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100530060) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100530060
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H21N3O4S2/c1-13-5-7-15(29(26,27)23-9-3-4-10-23)12-16(13)19(24)21-14-6-8-17-18(11-14)28-20(25)22(17)2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyUMOAJUAIHNTKON-UHFFFAOYSA-N
XLogP2.95
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530155
2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 100533914
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
1-(4-fluorophenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 133203747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 100530060) is 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UMOAJUAIHNTKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13-5-7-15(29(26,27)23-9-3-4-10-23)12-16(13)19(24)21-14-6-8-17-18(11-14)28-20(25)22(17)2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24).
What are the key properties of 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100530060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).