6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one

C16H21BrN2O3S — CID 156743533

IUPAC6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNC3CCC(O)CC3)c(Br)cc2NC1=O
InChIInChI=1S/C16H21BrN2O3S/c1-2-13-16(21)18-12-7-11(17)15(8-14(12)22-13)23-19-9-3-5-10(20)6-4-9/h7-10,13,19-20H,2-6H2,1H3,(H,18,21)
InChIKeyZZBRNQNVEFJNSX-UHFFFAOYSA-N
MW401.33 g/mol
LogP3.46
Rot. Bonds4

About 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one

6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 156743533) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID156743533
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNC3CCC(O)CC3)c(Br)cc2NC1=O
InChIInChI=1S/C16H21BrN2O3S/c1-2-13-16(21)18-12-7-11(17)15(8-14(12)22-13)23-19-9-3-5-10(20)6-4-9/h7-10,13,19-20H,2-6H2,1H3,(H,18,21)
InChIKeyZZBRNQNVEFJNSX-UHFFFAOYSA-N
XLogP3.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one (CID 156743533) is 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(SNC3CCC(O)CC3)c(Br)cc2NC1=O.
What is the InChIKey of 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZZBRNQNVEFJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-2-13-16(21)18-12-7-11(17)15(8-14(12)22-13)23-19-9-3-5-10(20)6-4-9/h7-10,13,19-20H,2-6H2,1H3,(H,18,21).
What are the key properties of 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one?
6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 401.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 156743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).