6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H24ClN3O5S — CID 55681625

IUPAC6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC1CN(CCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC(C)O1
InChIInChI=1S/C17H24ClN3O5S/c1-11-8-21(9-12(2)26-11)5-3-4-19-27(23,24)16-7-15-14(6-13(16)18)20-17(22)10-25-15/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,20,22)
InChIKeyBPJRXUWRFAVCEZ-UHFFFAOYSA-N
MW417.92 g/mol
LogP1.45
Rot. Bonds6

About 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 55681625) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID55681625
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC1CN(CCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC(C)O1
InChIInChI=1S/C17H24ClN3O5S/c1-11-8-21(9-12(2)26-11)5-3-4-19-27(23,24)16-7-15-14(6-13(16)18)20-17(22)10-25-15/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,20,22)
InChIKeyBPJRXUWRFAVCEZ-UHFFFAOYSA-N
XLogP1.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 92686801
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681530
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
CID 38112399
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-chloro-3-oxo-N-[[(7R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 129328655
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 51330970

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 55681625) is 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CC1CN(CCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC(C)O1.
What is the InChIKey of 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is BPJRXUWRFAVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-11-8-21(9-12(2)26-11)5-3-4-19-27(23,24)16-7-15-14(6-13(16)18)20-17(22)10-25-15/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,20,22).
What are the key properties of 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 417.92 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 55681625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).