5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide

C19H23ClN2O4S2 — CID 40958503

IUPAC5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C19H23ClN2O4S2/c1-12(2)10-22-14-9-13(21-28(24,25)17-8-7-16(20)27-17)5-6-15(14)26-11-19(3,4)18(22)23/h5-9,12,21H,10-11H2,1-4H3
InChIKeyTYQPQPIBOSTYME-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.61
Rot. Bonds5

About 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide

5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide (PubChem CID 40958503) has the molecular formula C19H23ClN2O4S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
PubChem CID40958503
Molecular FormulaC19H23ClN2O4S2
Molecular Weight442.99 g/mol
Exact Mass442.08
IUPAC Name5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C19H23ClN2O4S2/c1-12(2)10-22-14-9-13(21-28(24,25)17-8-7-16(20)27-17)5-6-15(14)26-11-19(3,4)18(22)23/h5-9,12,21H,10-11H2,1-4H3
InChIKeyTYQPQPIBOSTYME-UHFFFAOYSA-N
XLogP4.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-methylbenzenesulfonamide
CID 40958551
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 40958528
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958491
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 40957117
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
5-chloro-N-[1-(2-methylpropyl)-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-sulfonamide
CID 16927563
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide
CID 40957243
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
CID 40957186
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide (CID 40958503) is 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide is CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21.
What is the InChIKey of 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide?
The InChIKey is TYQPQPIBOSTYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S2/c1-12(2)10-22-14-9-13(21-28(24,25)17-8-7-16(20)27-17)5-6-15(14)26-11-19(3,4)18(22)23/h5-9,12,21H,10-11H2,1-4H3.
What are the key properties of 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide?
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide has a molecular weight of 442.99 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 40958503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).