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

C22H18F2N4O4S — CID 35536075

IUPACN-[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
SMILESO=c1ccc2cc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)ccc2o1
InChIInChI=1S/C22H18F2N4O4S/c23-16-12-17(24)18(11-15(16)22-26-25-20-4-2-1-3-9-28(20)22)27-33(30,31)14-6-7-19-13(10-14)5-8-21(29)32-19/h5-8,10-12,27H,1-4,9H2
InChIKeyHLNKMFLKKNCRLK-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.86
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-oxochromene-6-sulfonamide

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 (PubChem CID 35536075) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 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-oxochromene-6-sulfonamide.

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-oxochromene-6-sulfonamide
PubChem CID35536075
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC NameN-[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
SMILESO=c1ccc2cc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)ccc2o1
InChIInChI=1S/C22H18F2N4O4S/c23-16-12-17(24)18(11-15(16)22-26-25-20-4-2-1-3-9-28(20)22)27-33(30,31)14-6-7-19-13(10-14)5-8-21(29)32-19/h5-8,10-12,27H,1-4,9H2
InChIKeyHLNKMFLKKNCRLK-UHFFFAOYSA-N
XLogP3.86
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585658
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
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
(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
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
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 31046174
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-[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
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
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
2-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)chromene-6-sulfonamide
CID 55544360
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51108878

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-oxochromene-6-sulfonamide?
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-oxochromene-6-sulfonamide (CID 35536075) is 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.
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-oxochromene-6-sulfonamide?
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-oxochromene-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)ccc2o1.
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-oxochromene-6-sulfonamide?
The InChIKey is HLNKMFLKKNCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c23-16-12-17(24)18(11-15(16)22-26-25-20-4-2-1-3-9-28(20)22)27-33(30,31)14-6-7-19-13(10-14)5-8-21(29)32-19/h5-8,10-12,27H,1-4,9H2.
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-oxochromene-6-sulfonamide?
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 has a molecular weight of 472.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-oxochromene-6-sulfonamide is sourced from PubChem (CID 35536075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).