N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide

C17H12FN5O4S — CID 18937714

IUPACN-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=c1[nH]c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H12FN5O4S/c18-10-2-4-11(5-3-10)28(26,27)19-8-9-1-6-12-13(7-9)20-17(25)15-14(16(12)24)21-23-22-15/h1-7,19H,8H2,(H,20,25)(H,21,22,23)
InChIKeyIPUAZHVRPQZVFC-UHFFFAOYSA-N
MW401.38 g/mol
LogP0.78
Rot. Bonds4

About N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide

N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 18937714) has the molecular formula C17H12FN5O4S and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID18937714
Molecular FormulaC17H12FN5O4S
Molecular Weight401.38 g/mol
Exact Mass401.06
IUPAC NameN-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=c1[nH]c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H12FN5O4S/c18-10-2-4-11(5-3-10)28(26,27)19-8-9-1-6-12-13(7-9)20-17(25)15-14(16(12)24)21-23-22-15/h1-7,19H,8H2,(H,20,25)(H,21,22,23)
InChIKeyIPUAZHVRPQZVFC-UHFFFAOYSA-N
XLogP0.78
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide (CID 18937714) is N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide is O=c1[nH]c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2c(=O)c2n[nH]nc12.
What is the InChIKey of N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is IPUAZHVRPQZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O4S/c18-10-2-4-11(5-3-10)28(26,27)19-8-9-1-6-12-13(7-9)20-17(25)15-14(16(12)24)21-23-22-15/h1-7,19H,8H2,(H,20,25)(H,21,22,23).
What are the key properties of N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide?
N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 401.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 18937714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).