N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C26H28N2O4S — CID 46397086

IUPACN-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)c(C)c1
InChIInChI=1S/C26H28N2O4S/c1-18-13-19(2)25(20(3)14-18)33(30,31)28-11-12-32-24-10-9-22(15-23(24)17-28)26(29)27-16-21-7-5-4-6-8-21/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,27,29)
InChIKeyHZVMFJXFFBYPNF-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.13
Rot. Bonds5

About N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 46397086) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID46397086
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)c(C)c1
InChIInChI=1S/C26H28N2O4S/c1-18-13-19(2)25(20(3)14-18)33(30,31)28-11-12-32-24-10-9-22(15-23(24)17-28)26(29)27-16-21-7-5-4-6-8-21/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,27,29)
InChIKeyHZVMFJXFFBYPNF-UHFFFAOYSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-benzyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843121
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
4-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843271
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843142
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 46397086) is N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)c(C)c1.
What is the InChIKey of N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is HZVMFJXFFBYPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-18-13-19(2)25(20(3)14-18)33(30,31)28-11-12-32-24-10-9-22(15-23(24)17-28)26(29)27-16-21-7-5-4-6-8-21/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,27,29).
What are the key properties of N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 46397086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).