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

C21H24N4O4S — CID 46417448

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1C
InChIInChI=1S/C21H24N4O4S/c1-15-13-18(8-9-19(15)29-12-11-28-2)30(26,27)24-17-6-3-5-16(14-17)21-23-22-20-7-4-10-25(20)21/h3,5-6,8-9,13-14,24H,4,7,10-12H2,1-2H3
InChIKeyZKEYZJPELCZXLX-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.03
Rot. Bonds8

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

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide (PubChem CID 46417448) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
PubChem CID46417448
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1C
InChIInChI=1S/C21H24N4O4S/c1-15-13-18(8-9-19(15)29-12-11-28-2)30(26,27)24-17-6-3-5-16(14-17)21-23-22-20-7-4-10-25(20)21/h3,5-6,8-9,13-14,24H,4,7,10-12H2,1-2H3
InChIKeyZKEYZJPELCZXLX-UHFFFAOYSA-N
XLogP3.03
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 4827085
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31807278
4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
CID 24663006
4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
CID 45472779
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
CID 24663048
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24663051
3-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzene-1,3-disulfonamide
CID 30286573
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
N-(3-bromo-4-methylphenyl)-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 55638935
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
2,6-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2648339

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]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide (CID 46417448) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide is COCCOc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1C.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide?
The InChIKey is ZKEYZJPELCZXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15-13-18(8-9-19(15)29-12-11-28-2)30(26,27)24-17-6-3-5-16(14-17)21-23-22-20-7-4-10-25(20)21/h3,5-6,8-9,13-14,24H,4,7,10-12H2,1-2H3.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide is sourced from PubChem (CID 46417448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).