3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid

C17H16N2O6S — CID 25472194

IUPAC3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21
InChIInChI=1S/C17H16N2O6S/c1-10-6-7-11(17(21)22)8-15(10)26(23,24)19-9-14(16(18)20)25-13-5-3-2-4-12(13)19/h2-8,14H,9H2,1H3,(H2,18,20)(H,21,22)/t14-/m0/s1
InChIKeyJGAPFLWUAVATDF-AWEZNQCLSA-N
MW376.39 g/mol
LogP1.13
Rot. Bonds4

About 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid

3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid (PubChem CID 25472194) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
PubChem CID25472194
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21
InChIInChI=1S/C17H16N2O6S/c1-10-6-7-11(17(21)22)8-15(10)26(23,24)19-9-14(16(18)20)25-13-5-3-2-4-12(13)19/h2-8,14H,9H2,1H3,(H2,18,20)(H,21,22)/t14-/m0/s1
InChIKeyJGAPFLWUAVATDF-AWEZNQCLSA-N
XLogP1.13
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid with MolForge

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Related Compounds

dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 26968389
4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42946362
(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063059
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 47013223
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43061482
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid (CID 25472194) is 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21.
What is the InChIKey of 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid?
The InChIKey is JGAPFLWUAVATDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-10-6-7-11(17(21)22)8-15(10)26(23,24)19-9-14(16(18)20)25-13-5-3-2-4-12(13)19/h2-8,14H,9H2,1H3,(H2,18,20)(H,21,22)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid?
3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid has a molecular weight of 376.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid is sourced from PubChem (CID 25472194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).