1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide

C20H23N3O2S2 — CID 50997755

IUPAC1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide
SMILESC=C1SN(C)c2ccc(S(=O)(=O)Nc3ccccc3N3CCCCC3)cc21
InChIInChI=1S/C20H23N3O2S2/c1-15-17-14-16(10-11-19(17)22(2)26-15)27(24,25)21-18-8-4-5-9-20(18)23-12-6-3-7-13-23/h4-5,8-11,14,21H,1,3,6-7,12-13H2,2H3
InChIKeyCUFAPPAMEQXCPX-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.55
Rot. Bonds4

About 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide

1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide (PubChem CID 50997755) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide
PubChem CID50997755
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide
SMILESC=C1SN(C)c2ccc(S(=O)(=O)Nc3ccccc3N3CCCCC3)cc21
InChIInChI=1S/C20H23N3O2S2/c1-15-17-14-16(10-11-19(17)22(2)26-15)27(24,25)21-18-8-4-5-9-20(18)23-12-6-3-7-13-23/h4-5,8-11,14,21H,1,3,6-7,12-13H2,2H3
InChIKeyCUFAPPAMEQXCPX-UHFFFAOYSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide?
The IUPAC name of 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide (CID 50997755) is 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide?
The canonical SMILES for 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide is C=C1SN(C)c2ccc(S(=O)(=O)Nc3ccccc3N3CCCCC3)cc21.
What is the InChIKey of 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide?
The InChIKey is CUFAPPAMEQXCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-15-17-14-16(10-11-19(17)22(2)26-15)27(24,25)21-18-8-4-5-9-20(18)23-12-6-3-7-13-23/h4-5,8-11,14,21H,1,3,6-7,12-13H2,2H3.
What are the key properties of 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide?
1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide has a molecular weight of 401.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylidene-N-(2-piperidin-1-ylphenyl)-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 50997755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).