1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C19H19BrClN3O4S — CID 58792880

IUPAC1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cnc(Cl)c(Br)c3)CC1)C(=O)OC2
InChIInChI=1S/C19H19BrClN3O4S/c1-12-3-2-4-13-11-28-19(25)24(17(12)13)14-5-7-23(8-6-14)29(26,27)15-9-16(20)18(21)22-10-15/h2-4,9-10,14H,5-8,11H2,1H3
InChIKeyTZVOVGJUABOZLK-UHFFFAOYSA-N
MW500.80 g/mol
LogP4.12
Rot. Bonds3

About 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792880) has the molecular formula C19H19BrClN3O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID58792880
Molecular FormulaC19H19BrClN3O4S
Molecular Weight500.80 g/mol
Exact Mass499.00
IUPAC Name1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cnc(Cl)c(Br)c3)CC1)C(=O)OC2
InChIInChI=1S/C19H19BrClN3O4S/c1-12-3-2-4-13-11-28-19(25)24(17(12)13)14-5-7-23(8-6-14)29(26,27)15-9-16(20)18(21)22-10-15/h2-4,9-10,14H,5-8,11H2,1H3
InChIKeyTZVOVGJUABOZLK-UHFFFAOYSA-N
XLogP4.12
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 58792880) is 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cnc(Cl)c(Br)c3)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is TZVOVGJUABOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S/c1-12-3-2-4-13-11-28-19(25)24(17(12)13)14-5-7-23(8-6-14)29(26,27)15-9-16(20)18(21)22-10-15/h2-4,9-10,14H,5-8,11H2,1H3.
What are the key properties of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 500.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).