(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H24N2O4S — CID 95081348

IUPAC(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-15-6-8-16(9-7-15)21-20(23)19-11-12-22(27(3,24)25)17-13-14(2)5-10-18(17)26-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyUSYVYJXFZXHXNY-IBGZPJMESA-N
MW388.49 g/mol
LogP3.11
Rot. Bonds4

About (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081348) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID95081348
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-15-6-8-16(9-7-15)21-20(23)19-11-12-22(27(3,24)25)17-13-14(2)5-10-18(17)26-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyUSYVYJXFZXHXNY-IBGZPJMESA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081370
(2S)-7-methyl-N-(3-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081286
N-(3-chloro-4-methylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098408
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081246
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081464
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
(2R)-N-(2,6-dimethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081294
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922490
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081348) is (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CCc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is USYVYJXFZXHXNY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-15-6-8-16(9-7-15)21-20(23)19-11-12-22(27(3,24)25)17-13-14(2)5-10-18(17)26-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,21,23)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).