2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride

C14H18Cl2N4O3S — CID 67813898

IUPAC2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N4O3S.2ClH/c15-14-13(22(16,19)20)6-10(8-18-14)9-1-2-12-11(5-9)7-17-3-4-21-12;;/h1-2,5-6,8,17H,3-4,7H2,(H2,15,18)(H2,16,19,20);2*1H
InChIKeyQAUACPYODCJAPK-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.30
Rot. Bonds2

About 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride

2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride (PubChem CID 67813898) has the molecular formula C14H18Cl2N4O3S and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride
PubChem CID67813898
Molecular FormulaC14H18Cl2N4O3S
Molecular Weight393.30 g/mol
Exact Mass392.05
IUPAC Name2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N4O3S.2ClH/c15-14-13(22(16,19)20)6-10(8-18-14)9-1-2-12-11(5-9)7-17-3-4-21-12;;/h1-2,5-6,8,17H,3-4,7H2,(H2,15,18)(H2,16,19,20);2*1H
InChIKeyQAUACPYODCJAPK-UHFFFAOYSA-N
XLogP1.30
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride?
The IUPAC name of 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride (CID 67813898) is 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride.
What is the SMILES notation for 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride?
The canonical SMILES for 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride is Cl.Cl.Nc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(N)(=O)=O.
What is the InChIKey of 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride?
The InChIKey is QAUACPYODCJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S.2ClH/c15-14-13(22(16,19)20)6-10(8-18-14)9-1-2-12-11(5-9)7-17-3-4-21-12;;/h1-2,5-6,8,17H,3-4,7H2,(H2,15,18)(H2,16,19,20);2*1H.
What are the key properties of 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride?
2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride has a molecular weight of 393.30 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride is sourced from PubChem (CID 67813898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).