N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide

C17H22N2O3S2 — CID 91956313

IUPACN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide
SMILESCC1CCc2nc(NS(=O)(=O)CCOCc3ccccc3)sc2C1
InChIInChI=1S/C17H22N2O3S2/c1-13-7-8-15-16(11-13)23-17(18-15)19-24(20,21)10-9-22-12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,19)
InChIKeyYYQOODGGDASRSL-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.23
Rot. Bonds7

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide (PubChem CID 91956313) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide
PubChem CID91956313
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide
SMILESCC1CCc2nc(NS(=O)(=O)CCOCc3ccccc3)sc2C1
InChIInChI=1S/C17H22N2O3S2/c1-13-7-8-15-16(11-13)23-17(18-15)19-24(20,21)10-9-22-12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,19)
InChIKeyYYQOODGGDASRSL-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.23
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

5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 22201655
4-ethoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201632
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
2,5-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201648
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 18585858
5-chloro-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 18225928
2-(4-ethylphenoxy)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280085
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide?
The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide (CID 91956313) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide.
What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide?
The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide is CC1CCc2nc(NS(=O)(=O)CCOCc3ccccc3)sc2C1.
What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide?
The InChIKey is YYQOODGGDASRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-13-7-8-15-16(11-13)23-17(18-15)19-24(20,21)10-9-22-12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,19).
What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide?
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide has a molecular weight of 366.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide is sourced from PubChem (CID 91956313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).