N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C18H18N2O6S — CID 8844810

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(21)19-14-9-12(3-5-15(14)26-11)20-27(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-11,20H,2,7-8H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeySKTSUPOIFWNJII-NSHDSACASA-N
MW390.42 g/mol
LogP2.37
Rot. Bonds3

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 8844810) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID8844810
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(21)19-14-9-12(3-5-15(14)26-11)20-27(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-11,20H,2,7-8H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeySKTSUPOIFWNJII-NSHDSACASA-N
XLogP2.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 41143956
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8844859
3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 18092923
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 25326023
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844776
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-[2-methoxy-5-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]phenyl]acetamide
CID 8844751
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124842502

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 8844810) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is SKTSUPOIFWNJII-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11-18(21)19-14-9-12(3-5-15(14)26-11)20-27(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-11,20H,2,7-8H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 390.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 8844810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).