N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide

C19H22N2O5S3 — CID 143365542

IUPACN-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(OC3CCC(O)C3)cc2NC(=S)O1
InChIInChI=1S/C19H22N2O5S3/c1-11-7-12-8-16(21-29(23,24)18-3-2-6-28-18)17(10-15(12)20-19(27)25-11)26-14-5-4-13(22)9-14/h2-3,6,8,10-11,13-14,21-22H,4-5,7,9H2,1H3,(H,20,27)
InChIKeyWLMLPFPFGFXABB-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.50
Rot. Bonds5

About N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide

N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide (PubChem CID 143365542) has the molecular formula C19H22N2O5S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
PubChem CID143365542
Molecular FormulaC19H22N2O5S3
Molecular Weight454.60 g/mol
Exact Mass454.07
IUPAC NameN-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(OC3CCC(O)C3)cc2NC(=S)O1
InChIInChI=1S/C19H22N2O5S3/c1-11-7-12-8-16(21-29(23,24)18-3-2-6-28-18)17(10-15(12)20-19(27)25-11)26-14-5-4-13(22)9-14/h2-3,6,8,10-11,13-14,21-22H,4-5,7,9H2,1H3,(H,20,27)
InChIKeyWLMLPFPFGFXABB-UHFFFAOYSA-N
XLogP3.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
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-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
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-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999921
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
CID 11999792
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 8523500
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 3691440
N-[(4-hydroxycyclohexyl)methyl]thiophene-2-sulfonamide
CID 114147059

Frequently Asked Questions

What is the IUPAC name of N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide (CID 143365542) is N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide is CC1Cc2cc(NS(=O)(=O)c3cccs3)c(OC3CCC(O)C3)cc2NC(=S)O1.
What is the InChIKey of N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The InChIKey is WLMLPFPFGFXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S3/c1-11-7-12-8-16(21-29(23,24)18-3-2-6-28-18)17(10-15(12)20-19(27)25-11)26-14-5-4-13(22)9-14/h2-3,6,8,10-11,13-14,21-22H,4-5,7,9H2,1H3,(H,20,27).
What are the key properties of N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide?
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 143365542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).