N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H24N2O5S — CID 46776142

IUPACN-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(S(C)(=O)=O)c3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(15-8-10-16(26-2)11-9-15)21-20(23)19-12-13-22(28(3,24)25)17-6-4-5-7-18(17)27-19/h4-11,14,19H,12-13H2,1-3H3,(H,21,23)
InChIKeyLSRGBIXFQPYJMT-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.49
Rot. Bonds5

About N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 46776142) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID46776142
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(S(C)(=O)=O)c3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(15-8-10-16(26-2)11-9-15)21-20(23)19-12-13-22(28(3,24)25)17-6-4-5-7-18(17)27-19/h4-11,14,19H,12-13H2,1-3H3,(H,21,23)
InChIKeyLSRGBIXFQPYJMT-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 100646824
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
(2R)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081280
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020420
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776502
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43922385

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 46776142) is N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is COc1ccc(C(C)NC(=O)C2CCN(S(C)(=O)=O)c3ccccc3O2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is LSRGBIXFQPYJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(15-8-10-16(26-2)11-9-15)21-20(23)19-12-13-22(28(3,24)25)17-6-4-5-7-18(17)27-19/h4-11,14,19H,12-13H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 46776142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).