3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H15BrN4O3S2 — CID 51607003

IUPAC3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C18H15BrN4O3S2/c1-11-9-12-5-2-3-8-15(12)23(11)28(25,26)18-22-21-17(27-18)20-16(24)13-6-4-7-14(19)10-13/h2-8,10-11H,9H2,1H3,(H,20,21,24)/t11-/m1/s1
InChIKeySSVXTVMDLACYSR-LLVKDONJSA-N
MW479.38 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 51607003) has the molecular formula C18H15BrN4O3S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID51607003
Molecular FormulaC18H15BrN4O3S2
Molecular Weight479.38 g/mol
Exact Mass477.98
IUPAC Name3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C18H15BrN4O3S2/c1-11-9-12-5-2-3-8-15(12)23(11)28(25,26)18-22-21-17(27-18)20-16(24)13-6-4-7-14(19)10-13/h2-8,10-11H,9H2,1H3,(H,20,21,24)/t11-/m1/s1
InChIKeySSVXTVMDLACYSR-LLVKDONJSA-N
XLogP3.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51427140
4-chloro-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51606991
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100719590
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51427145
N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 51435980
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 112793373
3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
CID 2378618
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 4524824
(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 129419496
1-(4-bromo-2-ethylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 4986555
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-propylbenzamide
CID 109062095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 51607003) is 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SSVXTVMDLACYSR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15BrN4O3S2/c1-11-9-12-5-2-3-8-15(12)23(11)28(25,26)18-22-21-17(27-18)20-16(24)13-6-4-7-14(19)10-13/h2-8,10-11H,9H2,1H3,(H,20,21,24)/t11-/m1/s1.
What are the key properties of 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 479.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 51607003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).