N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide

C14H13BrN2O3S3 — CID 11999919

IUPACN-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)cc(Br)c2NC(=S)O1
InChIInChI=1S/C14H13BrN2O3S3/c1-8-5-9-6-10(7-11(15)13(9)16-14(21)20-8)17-23(18,19)12-3-2-4-22-12/h2-4,6-8,17H,5H2,1H3,(H,16,21)
InChIKeyURZZXCDFTRLVHI-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.97
Rot. Bonds3

About N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide

N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 11999919) has the molecular formula C14H13BrN2O3S3 and a molecular weight of 433.37 g/mol. Its IUPAC name is N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
PubChem CID11999919
Molecular FormulaC14H13BrN2O3S3
Molecular Weight433.37 g/mol
Exact Mass431.93
IUPAC NameN-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)cc(Br)c2NC(=S)O1
InChIInChI=1S/C14H13BrN2O3S3/c1-8-5-9-6-10(7-11(15)13(9)16-14(21)20-8)17-23(18,19)12-3-2-4-22-12/h2-4,6-8,17H,5H2,1H3,(H,16,21)
InChIKeyURZZXCDFTRLVHI-UHFFFAOYSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.97
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-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999918
N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999921
N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 143365455
3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
CID 11999792
N-(3-bromo-5-methylphenyl)thiophene-2-sulfonamide
CID 110604781
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
2-bromo-4-(thiophen-2-ylsulfonylamino)benzenesulfonyl chloride
CID 16773980
N-(4-bromo-3-chlorophenyl)thiophene-2-sulfonamide
CID 2207523
N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide
CID 7526670

Frequently Asked Questions

What is the IUPAC name of N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (CID 11999919) is N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is CC1Cc2cc(NS(=O)(=O)c3cccs3)cc(Br)c2NC(=S)O1.
What is the InChIKey of N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is URZZXCDFTRLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S3/c1-8-5-9-6-10(7-11(15)13(9)16-14(21)20-8)17-23(18,19)12-3-2-4-22-12/h2-4,6-8,17H,5H2,1H3,(H,16,21).
What are the key properties of N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 433.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 11999919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).