3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide

C18H19N3O5S3 — CID 100719078

IUPAC3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C18H19N3O5S3/c1-20-16-9-8-15(12-17(16)27-18(20)22)28(23,24)19-13-4-6-14(7-5-13)29(25,26)21-10-2-3-11-21/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyIGXALAAXZZMSQK-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.19
Rot. Bonds5

About 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide

3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100719078) has the molecular formula C18H19N3O5S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID100719078
Molecular FormulaC18H19N3O5S3
Molecular Weight453.57 g/mol
Exact Mass453.05
IUPAC Name3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C18H19N3O5S3/c1-20-16-9-8-15(12-17(16)27-18(20)22)28(23,24)19-13-4-6-14(7-5-13)29(25,26)21-10-2-3-11-21/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyIGXALAAXZZMSQK-UHFFFAOYSA-N
XLogP2.19
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530060
3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720907
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530155
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide (CID 100719078) is 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is IGXALAAXZZMSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S3/c1-20-16-9-8-15(12-17(16)27-18(20)22)28(23,24)19-13-4-6-14(7-5-13)29(25,26)21-10-2-3-11-21/h4-9,12,19H,2-3,10-11H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide?
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 453.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100719078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).