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

C16H18N2O3S3 — CID 11999921

IUPACN-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCCc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2
InChIInChI=1S/C16H18N2O3S3/c1-3-11-8-13(18-24(19,20)14-5-4-6-23-14)9-12-7-10(2)21-16(22)17-15(11)12/h4-6,8-10,18H,3,7H2,1-2H3,(H,17,22)
InChIKeyBEODKLOAYJMHNO-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.77
Rot. Bonds4

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

N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 11999921) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
PubChem CID11999921
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC NameN-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCCc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2
InChIInChI=1S/C16H18N2O3S3/c1-3-11-8-13(18-24(19,20)14-5-4-6-23-14)9-12-7-10(2)21-16(22)17-15(11)12/h4-6,8-10,18H,3,7H2,1-2H3,(H,17,22)
InChIKeyBEODKLOAYJMHNO-UHFFFAOYSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.77
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-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
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
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-sulfonamide
CID 41342430
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 143365343
N-(3-bromo-5-methylphenyl)thiophene-2-sulfonamide
CID 110604781

Frequently Asked Questions

What is the IUPAC name of N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (CID 11999921) is N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is CCc1cc(NS(=O)(=O)c2cccs2)cc2c1NC(=S)OC(C)C2.
What is the InChIKey of N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is BEODKLOAYJMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S3/c1-3-11-8-13(18-24(19,20)14-5-4-6-23-14)9-12-7-10(2)21-16(22)17-15(11)12/h4-6,8-10,18H,3,7H2,1-2H3,(H,17,22).
What are the key properties of N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 11999921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).