2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide

C17H23N3O3S2 — CID 5309651

IUPAC2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCC3)C(C)C)cc2s1
InChIInChI=1S/C17H23N3O3S2/c1-11(2)16(17(21)20-8-4-5-9-20)19-25(22,23)13-6-7-14-15(10-13)24-12(3)18-14/h6-7,10-11,16,19H,4-5,8-9H2,1-3H3
InChIKeyKOWNBIXIVBNNHX-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.53
Rot. Bonds5

About 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide

2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 5309651) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide
PubChem CID5309651
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCC3)C(C)C)cc2s1
InChIInChI=1S/C17H23N3O3S2/c1-11(2)16(17(21)20-8-4-5-9-20)19-25(22,23)13-6-7-14-15(10-13)24-12(3)18-14/h6-7,10-11,16,19H,4-5,8-9H2,1-3H3
InChIKeyKOWNBIXIVBNNHX-UHFFFAOYSA-N
XLogP2.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide (CID 5309651) is 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCC3)C(C)C)cc2s1.
What is the InChIKey of 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KOWNBIXIVBNNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-11(2)16(17(21)20-8-4-5-9-20)19-25(22,23)13-6-7-14-15(10-13)24-12(3)18-14/h6-7,10-11,16,19H,4-5,8-9H2,1-3H3.
What are the key properties of 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 381.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 5309651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).