N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide

C17H18N2O4S2 — CID 11998238

IUPACN-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
SMILESCOc1cc2c(c(NS(=O)(=O)c3ccccc3)c1)CC(C)OC(=S)N2
InChIInChI=1S/C17H18N2O4S2/c1-11-8-14-15(18-17(24)23-11)9-12(22-2)10-16(14)19-25(20,21)13-6-4-3-5-7-13/h3-7,9-11,19H,8H2,1-2H3,(H,18,24)
InChIKeyBHACTRQBIOOXBZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.15
Rot. Bonds4

About N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide

N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide (PubChem CID 11998238) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
PubChem CID11998238
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC NameN-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
SMILESCOc1cc2c(c(NS(=O)(=O)c3ccccc3)c1)CC(C)OC(=S)N2
InChIInChI=1S/C17H18N2O4S2/c1-11-8-14-15(18-17(24)23-11)9-12(22-2)10-16(14)19-25(20,21)13-6-4-3-5-7-13/h3-7,9-11,19H,8H2,1-2H3,(H,18,24)
InChIKeyBHACTRQBIOOXBZ-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
N-(6-methoxyquinolin-8-yl)benzenesulfonamide
CID 821430
2-(benzenesulfonamido)-N-(2,5-dimethoxyphenyl)benzamide
CID 4233924
4-methoxy-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3382674
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-methoxybenzenesulfonamide
CID 25358847
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)cyclopentanesulfonamide;molecular hydrogen
CID 143365354
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
4-methoxy-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 7014182

Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide?
The IUPAC name of N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide (CID 11998238) is N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide?
The canonical SMILES for N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide is COc1cc2c(c(NS(=O)(=O)c3ccccc3)c1)CC(C)OC(=S)N2.
What is the InChIKey of N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide?
The InChIKey is BHACTRQBIOOXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-11-8-14-15(18-17(24)23-11)9-12(22-2)10-16(14)19-25(20,21)13-6-4-3-5-7-13/h3-7,9-11,19H,8H2,1-2H3,(H,18,24).
What are the key properties of N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide?
N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide has a molecular weight of 378.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide is sourced from PubChem (CID 11998238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).