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

C20H21N3O5S2 — CID 100530155

IUPAC2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H21N3O5S2/c1-22-16-7-5-13(11-18(16)29-20(22)25)21-19(24)15-12-14(6-8-17(15)28-2)30(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyRQBCWRONJGOFFM-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.65
Rot. Bonds5

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

2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100530155) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100530155
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C20H21N3O5S2/c1-22-16-7-5-13(11-18(16)29-20(22)25)21-19(24)15-12-14(6-8-17(15)28-2)30(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyRQBCWRONJGOFFM-UHFFFAOYSA-N
XLogP2.65
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530060
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 100533914
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfamoyl]-N-propan-2-ylbenzamide
CID 100531007
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
CID 26114551
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 100530155) is 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RQBCWRONJGOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-22-16-7-5-13(11-18(16)29-20(22)25)21-19(24)15-12-14(6-8-17(15)28-2)30(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24).
What are the key properties of 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 447.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100530155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).