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

C21H21N3O7S — CID 3240392

IUPAC3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid
SMILESCOc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C21H21N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24(17-7-9-18(30-3)10-8-17)12-19(25)22-16-6-4-5-15(11-16)21(26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyCMEJJRSJLCBMIP-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.83
Rot. Bonds8

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

3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid (PubChem CID 3240392) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid
PubChem CID3240392
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid
SMILESCOc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C21H21N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24(17-7-9-18(30-3)10-8-17)12-19(25)22-16-6-4-5-15(11-16)21(26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyCMEJJRSJLCBMIP-UHFFFAOYSA-N
XLogP2.83
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.83
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]benzoic acid?
The IUPAC name of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid (CID 3240392) is 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid is COc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)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]benzoic acid?
The InChIKey is CMEJJRSJLCBMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24(17-7-9-18(30-3)10-8-17)12-19(25)22-16-6-4-5-15(11-16)21(26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid?
3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoic acid has a molecular weight of 459.48 g/mol, XLogP of 2.83, 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]benzoic acid is sourced from PubChem (CID 3240392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).