4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C18H19NO6S — CID 122437797

IUPAC4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1
InChIInChI=1S/C18H19NO6S/c1-12-10-19(26(22,23)16-7-5-15(24-2)6-8-16)11-14-4-3-13(18(20)21)9-17(14)25-12/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyXASDESYGOFGZPX-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.37
Rot. Bonds4

About 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122437797) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122437797
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1
InChIInChI=1S/C18H19NO6S/c1-12-10-19(26(22,23)16-7-5-15(24-2)6-8-16)11-14-4-3-13(18(20)21)9-17(14)25-12/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyXASDESYGOFGZPX-UHFFFAOYSA-N
XLogP2.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51437066
4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870709
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122438127
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122437797) is 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is XASDESYGOFGZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12-10-19(26(22,23)16-7-5-15(24-2)6-8-16)11-14-4-3-13(18(20)21)9-17(14)25-12/h3-9,12H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122437797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).