6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one

C14H17BrN2O3S — CID 163372202

IUPAC6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(SNC3CCC(O)CC3)c(Br)cc2N1
InChIInChI=1S/C14H17BrN2O3S/c15-10-5-11-12(20-7-14(19)16-11)6-13(10)21-17-8-1-3-9(18)4-2-8/h5-6,8-9,17-18H,1-4,7H2,(H,16,19)
InChIKeyLOKYZNDLVJZQRS-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.68
Rot. Bonds3

About 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one

6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 163372202) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID163372202
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(SNC3CCC(O)CC3)c(Br)cc2N1
InChIInChI=1S/C14H17BrN2O3S/c15-10-5-11-12(20-7-14(19)16-11)6-13(10)21-17-8-1-3-9(18)4-2-8/h5-6,8-9,17-18H,1-4,7H2,(H,16,19)
InChIKeyLOKYZNDLVJZQRS-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
CID 156743533
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 128646346
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one (CID 163372202) is 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(SNC3CCC(O)CC3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LOKYZNDLVJZQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c15-10-5-11-12(20-7-14(19)16-11)6-13(10)21-17-8-1-3-9(18)4-2-8/h5-6,8-9,17-18H,1-4,7H2,(H,16,19).
What are the key properties of 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 373.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 163372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).