3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid

C22H23N3O7S — CID 3235689

IUPAC3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O7S/c1-13-5-6-16(22(27)28)11-19(13)23-20(26)12-25(17-7-9-18(31-4)10-8-17)33(29,30)21-14(2)24-32-15(21)3/h5-11H,12H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyMXIMFLCUGXAONX-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.14
Rot. Bonds8

About 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid

3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid (PubChem CID 3235689) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid
PubChem CID3235689
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O7S/c1-13-5-6-16(22(27)28)11-19(13)23-20(26)12-25(17-7-9-18(31-4)10-8-17)33(29,30)21-14(2)24-32-15(21)3/h5-11H,12H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyMXIMFLCUGXAONX-UHFFFAOYSA-N
XLogP3.14
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid (CID 3235689) is 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid is COc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is MXIMFLCUGXAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-13-5-6-16(22(27)28)11-19(13)23-20(26)12-25(17-7-9-18(31-4)10-8-17)33(29,30)21-14(2)24-32-15(21)3/h5-11H,12H2,1-4H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid?
3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 473.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 3235689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).