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

C20H22N4O2S — CID 2422401

IUPACN-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-5-11-18(12-6-15)27(25,26)23(2)14-16-7-9-17(10-8-16)20-22-21-19-4-3-13-24(19)20/h5-12H,3-4,13-14H2,1-2H3
InChIKeySWYXEKHWMWIAGX-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.02
Rot. Bonds5

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

N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 2422401) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID2422401
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-5-11-18(12-6-15)27(25,26)23(2)14-16-7-9-17(10-8-16)20-22-21-19-4-3-13-24(19)20/h5-12H,3-4,13-14H2,1-2H3
InChIKeySWYXEKHWMWIAGX-UHFFFAOYSA-N
XLogP3.02
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide (CID 2422401) is N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1.
What is the InChIKey of N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is SWYXEKHWMWIAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15-5-11-18(12-6-15)27(25,26)23(2)14-16-7-9-17(10-8-16)20-22-21-19-4-3-13-24(19)20/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2422401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).