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

C12H13BrN2O2S3 — CID 22201655

IUPAC5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESCC1CCc2nc(NS(=O)(=O)c3ccc(Br)s3)sc2C1
InChIInChI=1S/C12H13BrN2O2S3/c1-7-2-3-8-9(6-7)18-12(14-8)15-20(16,17)11-5-4-10(13)19-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyYOJGTNJIPVVUBF-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.89
Rot. Bonds3

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

5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 22201655) has the molecular formula C12H13BrN2O2S3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
PubChem CID22201655
Molecular FormulaC12H13BrN2O2S3
Molecular Weight393.35 g/mol
Exact Mass391.93
IUPAC Name5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESCC1CCc2nc(NS(=O)(=O)c3ccc(Br)s3)sc2C1
InChIInChI=1S/C12H13BrN2O2S3/c1-7-2-3-8-9(6-7)18-12(14-8)15-20(16,17)11-5-4-10(13)19-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyYOJGTNJIPVVUBF-UHFFFAOYSA-N
XLogP3.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide with MolForge

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Related Compounds

5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
2,5-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201648
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanesulfonamide
CID 22201662
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 40820052
4-ethoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201632
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylmethoxyethanesulfonamide
CID 91956313
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 42280055
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (CID 22201655) is 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is CC1CCc2nc(NS(=O)(=O)c3ccc(Br)s3)sc2C1.
What is the InChIKey of 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is YOJGTNJIPVVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S3/c1-7-2-3-8-9(6-7)18-12(14-8)15-20(16,17)11-5-4-10(13)19-11/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 393.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 22201655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).