2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

C19H21ClN2O5S — CID 40956168

IUPAC2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)c(Cl)c1
InChIInChI=1S/C19H21ClN2O5S/c1-19(2)11-27-16-9-12(5-7-15(16)22(3)18(19)23)21-28(24,25)17-8-6-13(26-4)10-14(17)20/h5-10,21H,11H2,1-4H3
InChIKeyUGACHFOJTGCUHB-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40956168) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40956168
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)c(Cl)c1
InChIInChI=1S/C19H21ClN2O5S/c1-19(2)11-27-16-9-12(5-7-15(16)22(3)18(19)23)21-28(24,25)17-8-6-13(26-4)10-14(17)20/h5-10,21H,11H2,1-4H3
InChIKeyUGACHFOJTGCUHB-UHFFFAOYSA-N
XLogP3.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956101
5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 40956099
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40957929
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
CID 40957945
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 40957581
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 40957117
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956753
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (CID 40956168) is 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is UGACHFOJTGCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-19(2)11-27-16-9-12(5-7-15(16)22(3)18(19)23)21-28(24,25)17-8-6-13(26-4)10-14(17)20/h5-10,21H,11H2,1-4H3.
What are the key properties of 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 424.91 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40956168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).