N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C22H22ClN5O3S — CID 46555634

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(-c4nnc5n4CCCCC5)c3)ccc2N1
InChIInChI=1S/C22H22ClN5O3S/c23-18-8-6-15(13-17(18)22-26-25-20-4-2-1-3-11-28(20)22)27-32(30,31)16-7-9-19-14(12-16)5-10-21(29)24-19/h6-9,12-13,27H,1-5,10-11H2,(H,24,29)
InChIKeyOBBCZTNQVPDHLL-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.01
Rot. Bonds4

About N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 46555634) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID46555634
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(-c4nnc5n4CCCCC5)c3)ccc2N1
InChIInChI=1S/C22H22ClN5O3S/c23-18-8-6-15(13-17(18)22-26-25-20-4-2-1-3-11-28(20)22)27-32(30,31)16-7-9-19-14(12-16)5-10-21(29)24-19/h6-9,12-13,27H,1-5,10-11H2,(H,24,29)
InChIKeyOBBCZTNQVPDHLL-UHFFFAOYSA-N
XLogP4.01
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647907
4-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2364659
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 127279830
N-(3,4-dichlorophenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9055840
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-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
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
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]benzamide
CID 7586418
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233
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-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzenesulfonamide
CID 20933627
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 46555634) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(-c4nnc5n4CCCCC5)c3)ccc2N1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is OBBCZTNQVPDHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-18-8-6-15(13-17(18)22-26-25-20-4-2-1-3-11-28(20)22)27-32(30,31)16-7-9-19-14(12-16)5-10-21(29)24-19/h6-9,12-13,27H,1-5,10-11H2,(H,24,29).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 471.97 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 46555634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).