(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C21H26N2O4S — CID 94008892

IUPAC(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S/c1-14(2)16-9-7-8-15(3)20(16)22-21(24)19-12-13-23(28(4,25)26)17-10-5-6-11-18(17)27-19/h5-11,14,19H,12-13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyYIQQSXFYXOFIGH-IBGZPJMESA-N
MW402.52 g/mol
LogP3.67
Rot. Bonds4

About (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 94008892) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID94008892
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S/c1-14(2)16-9-7-8-15(3)20(16)22-21(24)19-12-13-23(28(4,25)26)17-10-5-6-11-18(17)27-19/h5-11,14,19H,12-13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyYIQQSXFYXOFIGH-IBGZPJMESA-N
XLogP3.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924779
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
(2R)-N-(2,6-dimethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081294
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
(2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020420
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 93491747

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 94008892) is (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is YIQQSXFYXOFIGH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14(2)16-9-7-8-15(3)20(16)22-21(24)19-12-13-23(28(4,25)26)17-10-5-6-11-18(17)27-19/h5-11,14,19H,12-13H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 94008892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).