N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide

C23H37N3O3S2 — CID 5081796

IUPACN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2ccc(S(=O)(=O)N(CCCC)CCCC)cc2s1
InChIInChI=1S/C23H37N3O3S2/c1-4-7-10-11-12-13-22(27)25-23-24-20-15-14-19(18-21(20)30-23)31(28,29)26(16-8-5-2)17-9-6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,24,25,27)
InChIKeyPQTRAOQWTADCNY-UHFFFAOYSA-N
MW467.70 g/mol
LogP6.19
Rot. Bonds15

About N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide (PubChem CID 5081796) has the molecular formula C23H37N3O3S2 and a molecular weight of 467.70 g/mol. Its IUPAC name is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide.

Molecular Properties

Compound NameN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
PubChem CID5081796
Molecular FormulaC23H37N3O3S2
Molecular Weight467.70 g/mol
Exact Mass467.23
IUPAC NameN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2ccc(S(=O)(=O)N(CCCC)CCCC)cc2s1
InChIInChI=1S/C23H37N3O3S2/c1-4-7-10-11-12-13-22(27)25-23-24-20-15-14-19(18-21(20)30-23)31(28,29)26(16-8-5-2)17-9-6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,24,25,27)
InChIKeyPQTRAOQWTADCNY-UHFFFAOYSA-N
XLogP6.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 3315451
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 3457771
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
CID 5075791
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 4282059
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 4575833

Frequently Asked Questions

What is the IUPAC name of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide?
The IUPAC name of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide (CID 5081796) is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide.
What is the SMILES notation for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide?
The canonical SMILES for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide is CCCCCCCC(=O)Nc1nc2ccc(S(=O)(=O)N(CCCC)CCCC)cc2s1.
What is the InChIKey of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide?
The InChIKey is PQTRAOQWTADCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S2/c1-4-7-10-11-12-13-22(27)25-23-24-20-15-14-19(18-21(20)30-23)31(28,29)26(16-8-5-2)17-9-6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,24,25,27).
What are the key properties of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide?
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide has a molecular weight of 467.70 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide is sourced from PubChem (CID 5081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).