N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide

C19H22N2O4S3 — CID 143365307

IUPACN-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
SMILESCC1Cc2c(cc(OC3CCCC3)cc2NS(=O)(=O)c2cccs2)NC(=S)O1
InChIInChI=1S/C19H22N2O4S3/c1-12-9-15-16(20-19(26)24-12)10-14(25-13-5-2-3-6-13)11-17(15)21-28(22,23)18-7-4-8-27-18/h4,7-8,10-13,21H,2-3,5-6,9H2,1H3,(H,20,26)
InChIKeyXMVDETDXFPKGDE-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.53
Rot. Bonds5

About N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide

N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide (PubChem CID 143365307) has the molecular formula C19H22N2O4S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
PubChem CID143365307
Molecular FormulaC19H22N2O4S3
Molecular Weight438.60 g/mol
Exact Mass438.07
IUPAC NameN-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
SMILESCC1Cc2c(cc(OC3CCCC3)cc2NS(=O)(=O)c2cccs2)NC(=S)O1
InChIInChI=1S/C19H22N2O4S3/c1-12-9-15-16(20-19(26)24-12)10-14(25-13-5-2-3-6-13)11-17(15)21-28(22,23)18-7-4-8-27-18/h4,7-8,10-13,21H,2-3,5-6,9H2,1H3,(H,20,26)
InChIKeyXMVDETDXFPKGDE-UHFFFAOYSA-N
XLogP4.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
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-(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-[4-(cyclohexylamino)phenyl]thiophene-2-sulfonamide
CID 112980784
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 8523500
N-[2-[[(2-cyclohexylacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 46652903
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985

Frequently Asked Questions

What is the IUPAC name of N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide (CID 143365307) is N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide is CC1Cc2c(cc(OC3CCCC3)cc2NS(=O)(=O)c2cccs2)NC(=S)O1.
What is the InChIKey of N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide?
The InChIKey is XMVDETDXFPKGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S3/c1-12-9-15-16(20-19(26)24-12)10-14(25-13-5-2-3-6-13)11-17(15)21-28(22,23)18-7-4-8-27-18/h4,7-8,10-13,21H,2-3,5-6,9H2,1H3,(H,20,26).
What are the key properties of N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide?
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide has a molecular weight of 438.60 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 143365307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).