N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide

C19H20ClN5O2S — CID 155539263

IUPACN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide
SMILESCc1nnc2n1-c1ccc(NS(C)(=O)=O)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H20ClN5O2S/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(24-28(2,26)27)7-9-18(16)25(12)19/h3-7,9,11,17,21,24H,8,10H2,1-2H3
InChIKeyHMWRGWCLFBYMFH-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.70
Rot. Bonds4

About N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide

N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide (PubChem CID 155539263) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide
PubChem CID155539263
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide
SMILESCc1nnc2n1-c1ccc(NS(C)(=O)=O)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H20ClN5O2S/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(24-28(2,26)27)7-9-18(16)25(12)19/h3-7,9,11,17,21,24H,8,10H2,1-2H3
InChIKeyHMWRGWCLFBYMFH-UHFFFAOYSA-N
XLogP3.70
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide?
The IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide (CID 155539263) is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide?
The canonical SMILES for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide is Cc1nnc2n1-c1ccc(NS(C)(=O)=O)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide?
The InChIKey is HMWRGWCLFBYMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(24-28(2,26)27)7-9-18(16)25(12)19/h3-7,9,11,17,21,24H,8,10H2,1-2H3.
What are the key properties of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide?
N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]methanesulfonamide is sourced from PubChem (CID 155539263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).