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

C17H14F2N4O2S — CID 24663009

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4O2S/c18-12-6-7-15(14(19)10-12)26(24,25)22-13-4-1-3-11(9-13)17-21-20-16-5-2-8-23(16)17/h1,3-4,6-7,9-10,22H,2,5,8H2
InChIKeyRNRVSJXGCOZLTG-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.97
Rot. Bonds4

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

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 24663009) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide
PubChem CID24663009
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4O2S/c18-12-6-7-15(14(19)10-12)26(24,25)22-13-4-1-3-11(9-13)17-21-20-16-5-2-8-23(16)17/h1,3-4,6-7,9-10,22H,2,5,8H2
InChIKeyRNRVSJXGCOZLTG-UHFFFAOYSA-N
XLogP2.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide (CID 24663009) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(F)cc1F.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RNRVSJXGCOZLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c18-12-6-7-15(14(19)10-12)26(24,25)22-13-4-1-3-11(9-13)17-21-20-16-5-2-8-23(16)17/h1,3-4,6-7,9-10,22H,2,5,8H2.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 376.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 24663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).