6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

C19H15N5O3S — CID 52934478

IUPAC6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(N)nc2)CCO3)nc1
InChIInChI=1S/C19H15N5O3S/c20-10-13-1-4-16(22-11-13)14-2-5-18-17(9-14)24(7-8-27-18)28(25,26)15-3-6-19(21)23-12-15/h1-6,9,11-12H,7-8H2,(H2,21,23)
InChIKeyGOKYDAGAYDTSMV-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.19
Rot. Bonds3

About 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (PubChem CID 52934478) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
PubChem CID52934478
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(N)nc2)CCO3)nc1
InChIInChI=1S/C19H15N5O3S/c20-10-13-1-4-16(22-11-13)14-2-5-18-17(9-14)24(7-8-27-18)28(25,26)15-3-6-19(21)23-12-15/h1-6,9,11-12H,7-8H2,(H2,21,23)
InChIKeyGOKYDAGAYDTSMV-UHFFFAOYSA-N
XLogP2.19
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (CID 52934478) is 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(N)nc2)CCO3)nc1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The InChIKey is GOKYDAGAYDTSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c20-10-13-1-4-16(22-11-13)14-2-5-18-17(9-14)24(7-8-27-18)28(25,26)15-3-6-19(21)23-12-15/h1-6,9,11-12H,7-8H2,(H2,21,23).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile has a molecular weight of 393.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 52934478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).