3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H27N3O3S2 — CID 133234607

IUPAC3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(c2ccc(C(C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1
InChIInChI=1S/C22H27N3O3S2/c1-15-10-12-25(13-11-15)18-6-4-17(5-7-18)16(2)23-30(27,28)19-8-9-20-21(14-19)29-22(26)24(20)3/h4-9,14-16,23H,10-13H2,1-3H3
InChIKeyWKTIBPNMWCUDGA-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.88
Rot. Bonds5

About 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133234607) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID133234607
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(c2ccc(C(C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1
InChIInChI=1S/C22H27N3O3S2/c1-15-10-12-25(13-11-15)18-6-4-17(5-7-18)16(2)23-30(27,28)19-8-9-20-21(14-19)29-22(26)24(20)3/h4-9,14-16,23H,10-13H2,1-3H3
InChIKeyWKTIBPNMWCUDGA-UHFFFAOYSA-N
XLogP3.88
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133234607) is 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CC1CCN(c2ccc(C(C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1.
What is the InChIKey of 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WKTIBPNMWCUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-15-10-12-25(13-11-15)18-6-4-17(5-7-18)16(2)23-30(27,28)19-8-9-20-21(14-19)29-22(26)24(20)3/h4-9,14-16,23H,10-13H2,1-3H3.
What are the key properties of 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 445.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133234607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).