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

C21H22F2N4O2S — CID 37141157

IUPACN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c(C)c1
InChIInChI=1S/C21H22F2N4O2S/c1-13-7-8-19(14(2)10-13)30(28,29)26-18-11-15(16(22)12-17(18)23)21-25-24-20-6-4-3-5-9-27(20)21/h7-8,10-12,26H,3-6,9H2,1-2H3
InChIKeyNTHGFHAWDSNNAK-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.37
Rot. Bonds4

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

N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 37141157) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide
PubChem CID37141157
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c(C)c1
InChIInChI=1S/C21H22F2N4O2S/c1-13-7-8-19(14(2)10-13)30(28,29)26-18-11-15(16(22)12-17(18)23)21-25-24-20-6-4-3-5-9-27(20)21/h7-8,10-12,26H,3-6,9H2,1-2H3
InChIKeyNTHGFHAWDSNNAK-UHFFFAOYSA-N
XLogP4.37
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propylbenzenesulfonamide
CID 52567203
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585658
4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 60621576
2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 32677772
(E)-3-[4-[[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 30805382
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxochromene-6-sulfonamide
CID 35536075
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
CID 60613125
3,4-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 31046200
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 31753429

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide (CID 37141157) is N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c(C)c1.
What is the InChIKey of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is NTHGFHAWDSNNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-13-7-8-19(14(2)10-13)30(28,29)26-18-11-15(16(22)12-17(18)23)21-25-24-20-6-4-3-5-9-27(20)21/h7-8,10-12,26H,3-6,9H2,1-2H3.
What are the key properties of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide?
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 37141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).