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

C21H26N2O4S — CID 46776502

IUPACN-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCC(NC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-17(16-11-9-15(2)10-12-16)22-21(24)20-13-14-23(28(3,25)26)18-7-5-6-8-19(18)27-20/h5-12,17,20H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyJLBXWXWVIAKLMG-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.18
Rot. Bonds5

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

N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 46776502) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID46776502
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCC(NC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-17(16-11-9-15(2)10-12-16)22-21(24)20-13-14-23(28(3,25)26)18-7-5-6-8-19(18)27-20/h5-12,17,20H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyJLBXWXWVIAKLMG-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94024880
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020420
N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776142
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014184
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081280
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 46776502) is N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CCC(NC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is JLBXWXWVIAKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-17(16-11-9-15(2)10-12-16)22-21(24)20-13-14-23(28(3,25)26)18-7-5-6-8-19(18)27-20/h5-12,17,20H,4,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 46776502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).