5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide

C13H16BrN3O2S2 — CID 71808358

IUPAC5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide
SMILESCn1nc(CNS(=O)(=O)c2ccc(Br)s2)c2c1CCCC2
InChIInChI=1S/C13H16BrN3O2S2/c1-17-11-5-3-2-4-9(11)10(16-17)8-15-21(18,19)13-7-6-12(14)20-13/h6-7,15H,2-5,8H2,1H3
InChIKeyDEKHIMOSPYSLNW-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.60
Rot. Bonds4

About 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide

5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide (PubChem CID 71808358) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide
PubChem CID71808358
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide
SMILESCn1nc(CNS(=O)(=O)c2ccc(Br)s2)c2c1CCCC2
InChIInChI=1S/C13H16BrN3O2S2/c1-17-11-5-3-2-4-9(11)10(16-17)8-15-21(18,19)13-7-6-12(14)20-13/h6-7,15H,2-5,8H2,1H3
InChIKeyDEKHIMOSPYSLNW-UHFFFAOYSA-N
XLogP2.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide (CID 71808358) is 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide is Cn1nc(CNS(=O)(=O)c2ccc(Br)s2)c2c1CCCC2.
What is the InChIKey of 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is DEKHIMOSPYSLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-17-11-5-3-2-4-9(11)10(16-17)8-15-21(18,19)13-7-6-12(14)20-13/h6-7,15H,2-5,8H2,1H3.
What are the key properties of 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide?
5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 390.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 71808358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).