4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide

C17H15BrN4O2S — CID 24663006

IUPAC4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c18-13-6-8-15(9-7-13)25(23,24)21-14-4-1-3-12(11-14)17-20-19-16-5-2-10-22(16)17/h1,3-4,6-9,11,21H,2,5,10H2
InChIKeyMGTNCJIRGUGYSB-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.45
Rot. Bonds4

About 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide

4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 24663006) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID24663006
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c18-13-6-8-15(9-7-13)25(23,24)21-14-4-1-3-12(11-14)17-20-19-16-5-2-10-22(16)17/h1,3-4,6-9,11,21H,2,5,10H2
InChIKeyMGTNCJIRGUGYSB-UHFFFAOYSA-N
XLogP3.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2386288
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 24663009
4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 17456777
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 24651036
3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 24651084
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide
CID 24651088
5-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzenesulfonamide
CID 24651119
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide
CID 24654060
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 24654062
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24654063
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-fluorobenzenesulfonamide
CID 24654065
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 24654076

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide (CID 24663006) is 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is MGTNCJIRGUGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c18-13-6-8-15(9-7-13)25(23,24)21-14-4-1-3-12(11-14)17-20-19-16-5-2-10-22(16)17/h1,3-4,6-9,11,21H,2,5,10H2.
What are the key properties of 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide?
4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 419.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).