3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide

C14H20N2O3S2 — CID 100724111

IUPAC3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C14H20N2O3S2/c1-3-5-6-9-15-21(18,19)11-7-8-12-13(10-11)20-14(17)16(12)4-2/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyUCVDITSIFXEXHQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.55
Rot. Bonds7

About 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide

3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100724111) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100724111
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C14H20N2O3S2/c1-3-5-6-9-15-21(18,19)11-7-8-12-13(10-11)20-14(17)16(12)4-2/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyUCVDITSIFXEXHQ-UHFFFAOYSA-N
XLogP2.55
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.55
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-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726632
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide (CID 100724111) is 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide is CCCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC.
What is the InChIKey of 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UCVDITSIFXEXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-5-6-9-15-21(18,19)11-7-8-12-13(10-11)20-14(17)16(12)4-2/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide?
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 328.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100724111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).