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

C18H17BrN4O2S — CID 24663048

IUPAC5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCC3)c1
InChIInChI=1S/C18H17BrN4O2S/c1-12-7-8-14(19)11-16(12)26(24,25)22-15-5-2-4-13(10-15)18-21-20-17-6-3-9-23(17)18/h2,4-5,7-8,10-11,22H,3,6,9H2,1H3
InChIKeyDWIHRDCGZNUBTR-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.76
Rot. Bonds4

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

5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide (PubChem CID 24663048) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
PubChem CID24663048
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCC3)c1
InChIInChI=1S/C18H17BrN4O2S/c1-12-7-8-14(19)11-16(12)26(24,25)22-15-5-2-4-13(10-15)18-21-20-17-6-3-9-23(17)18/h2,4-5,7-8,10-11,22H,3,6,9H2,1H3
InChIKeyDWIHRDCGZNUBTR-UHFFFAOYSA-N
XLogP3.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide (CID 24663048) is 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCC3)c1.
What is the InChIKey of 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide?
The InChIKey is DWIHRDCGZNUBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-12-7-8-14(19)11-16(12)26(24,25)22-15-5-2-4-13(10-15)18-21-20-17-6-3-9-23(17)18/h2,4-5,7-8,10-11,22H,3,6,9H2,1H3.
What are the key properties of 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide?
5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide has a molecular weight of 433.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 24663048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).