3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C21H24N4O4S — CID 4827085

IUPAC3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C21H24N4O4S/c1-28-18-11-10-17(14-19(18)29-2)30(26,27)24-16-8-6-7-15(13-16)21-23-22-20-9-4-3-5-12-25(20)21/h6-8,10-11,13-14,24H,3-5,9,12H2,1-2H3
InChIKeyAQZVKMVORATWHD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.49
Rot. Bonds6

About 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 4827085) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID4827085
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C21H24N4O4S/c1-28-18-11-10-17(14-19(18)29-2)30(26,27)24-16-8-6-7-15(13-16)21-23-22-20-9-4-3-5-12-25(20)21/h6-8,10-11,13-14,24H,3-5,9,12H2,1-2H3
InChIKeyAQZVKMVORATWHD-UHFFFAOYSA-N
XLogP3.49
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 24651103
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-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
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
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 46417448
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
4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
CID 24663006
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
2-methoxy-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9373778
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
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 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) is 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is AQZVKMVORATWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-28-18-11-10-17(14-19(18)29-2)30(26,27)24-16-8-6-7-15(13-16)21-23-22-20-9-4-3-5-12-25(20)21/h6-8,10-11,13-14,24H,3-5,9,12H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 4827085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).