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

C15H16N2O3S3 — CID 11999918

IUPACN-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2
InChIInChI=1S/C15H16N2O3S3/c1-9-6-12(17-23(18,19)13-4-3-5-22-13)8-11-7-10(2)20-15(21)16-14(9)11/h3-6,8,10,17H,7H2,1-2H3,(H,16,21)
InChIKeyDOUYHQLBEJDMRD-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.52
Rot. Bonds3

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

N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 11999918) has the molecular formula C15H16N2O3S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
PubChem CID11999918
Molecular FormulaC15H16N2O3S3
Molecular Weight368.51 g/mol
Exact Mass368.03
IUPAC NameN-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2
InChIInChI=1S/C15H16N2O3S3/c1-9-6-12(17-23(18,19)13-4-3-5-22-13)8-11-7-10(2)20-15(21)16-14(9)11/h3-6,8,10,17H,7H2,1-2H3,(H,16,21)
InChIKeyDOUYHQLBEJDMRD-UHFFFAOYSA-N
XLogP3.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.52
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-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
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
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
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-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-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide
CID 11998368
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-[4-(3,4-dimethylanilino)phenyl]thiophene-2-sulfonamide
CID 112986376
N-(3-bromo-5-methylphenyl)thiophene-2-sulfonamide
CID 110604781
N-(3-hydroxy-4-methylphenyl)thiophene-2-sulfonamide
CID 3790087

Frequently Asked Questions

What is the IUPAC name of N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (CID 11999918) is N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is Cc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2.
What is the InChIKey of N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is DOUYHQLBEJDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S3/c1-9-6-12(17-23(18,19)13-4-3-5-22-13)8-11-7-10(2)20-15(21)16-14(9)11/h3-6,8,10,17H,7H2,1-2H3,(H,16,21).
What are the key properties of N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 368.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 11999918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).