N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

C22H31N3O4S2 — CID 53081041

IUPACN-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1
InChIInChI=1S/C22H31N3O4S2/c1-16-5-7-17(8-6-16)23-31(28,29)18-9-10-19-20(15-18)30-22(27)25(19)14-11-21(26)24-12-3-2-4-13-24/h9-10,15-17,23H,2-8,11-14H2,1H3
InChIKeyNJHQOLSXCWJPAI-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.32
Rot. Bonds6

About N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081041) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID53081041
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1
InChIInChI=1S/C22H31N3O4S2/c1-16-5-7-17(8-6-16)23-31(28,29)18-9-10-19-20(15-18)30-22(27)25(19)14-11-21(26)24-12-3-2-4-13-24/h9-10,15-17,23H,2-8,11-14H2,1H3
InChIKeyNJHQOLSXCWJPAI-UHFFFAOYSA-N
XLogP3.32
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081054
N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080996
N-(3-chlorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080986
N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080988
N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081005
N-cyclooctyl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 46389273
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 53028734
N-(4-methylcyclohexyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106361
N-(2-ethyl-6-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081129
N-(2,3-dimethylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081088

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 53081041) is N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is CC1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NJHQOLSXCWJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-16-5-7-17(8-6-16)23-31(28,29)18-9-10-19-20(15-18)30-22(27)25(19)14-11-21(26)24-12-3-2-4-13-24/h9-10,15-17,23H,2-8,11-14H2,1H3.
What are the key properties of N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?
N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 465.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).