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

C19H18Cl2N4O2S — CID 24663037

IUPAC2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)c1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-11-9-15(20)12(2)18(17(11)21)28(26,27)24-14-6-3-5-13(10-14)19-23-22-16-7-4-8-25(16)19/h3,5-6,9-10,24H,4,7-8H2,1-2H3
InChIKeyKRGLFBIIIOYKGS-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.62
Rot. Bonds4

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

2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide (PubChem CID 24663037) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide
PubChem CID24663037
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)c1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-11-9-15(20)12(2)18(17(11)21)28(26,27)24-14-6-3-5-13(10-14)19-23-22-16-7-4-8-25(16)19/h3,5-6,9-10,24H,4,7-8H2,1-2H3
InChIKeyKRGLFBIIIOYKGS-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide (CID 24663037) is 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide is Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)c1Cl.
What is the InChIKey of 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide?
The InChIKey is KRGLFBIIIOYKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-11-9-15(20)12(2)18(17(11)21)28(26,27)24-14-6-3-5-13(10-14)19-23-22-16-7-4-8-25(16)19/h3,5-6,9-10,24H,4,7-8H2,1-2H3.
What are the key properties of 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide?
2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide has a molecular weight of 437.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 24663037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).