N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide

C20H32N2O2S2 — CID 59079299

IUPACN-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C20H32N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-15-26(23,24)22-18-13-14-20-19(16-18)21-17(2)25-20/h13-14,16,22H,3-12,15H2,1-2H3
InChIKeyOUCSVOATNVFDCX-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.27
Rot. Bonds13

About N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide

N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide (PubChem CID 59079299) has the molecular formula C20H32N2O2S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
PubChem CID59079299
Molecular FormulaC20H32N2O2S2
Molecular Weight396.62 g/mol
Exact Mass396.19
IUPAC NameN-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C20H32N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-15-26(23,24)22-18-13-14-20-19(16-18)21-17(2)25-20/h13-14,16,22H,3-12,15H2,1-2H3
InChIKeyOUCSVOATNVFDCX-UHFFFAOYSA-N
XLogP6.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide (CID 59079299) is N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide is CCCCCCCCCCCCS(=O)(=O)Nc1ccc2sc(C)nc2c1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide?
The InChIKey is OUCSVOATNVFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-15-26(23,24)22-18-13-14-20-19(16-18)21-17(2)25-20/h13-14,16,22H,3-12,15H2,1-2H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide?
N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide has a molecular weight of 396.62 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide is sourced from PubChem (CID 59079299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).