2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide

C16H24N2O4S2 — CID 100736148

IUPAC2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCOC(C)C)ccc21
InChIInChI=1S/C16H24N2O4S2/c1-4-9-18-14-7-6-13(11-15(14)23-16(18)19)24(20,21)17-8-5-10-22-12(2)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyABVYIDDOTQCIJR-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.57
Rot. Bonds9

About 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide

2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736148) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736148
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCOC(C)C)ccc21
InChIInChI=1S/C16H24N2O4S2/c1-4-9-18-14-7-6-13(11-15(14)23-16(18)19)24(20,21)17-8-5-10-22-12(2)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyABVYIDDOTQCIJR-UHFFFAOYSA-N
XLogP2.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736858
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736148) is 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCCCOC(C)C)ccc21.
What is the InChIKey of 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ABVYIDDOTQCIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-4-9-18-14-7-6-13(11-15(14)23-16(18)19)24(20,21)17-8-5-10-22-12(2)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3.
What are the key properties of 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 372.51 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).