3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid

C18H15N3O6S — CID 992296

IUPAC3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)no1
InChIInChI=1S/C18H15N3O6S/c1-11-8-16(20-27-11)19-17(22)12-4-3-7-15(10-12)28(25,26)21-14-6-2-5-13(9-14)18(23)24/h2-10,21H,1H3,(H,23,24)(H,19,20,22)
InChIKeyAMAKDQNDNCQEJM-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.73
Rot. Bonds6

About 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid

3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 992296) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID992296
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)no1
InChIInChI=1S/C18H15N3O6S/c1-11-8-16(20-27-11)19-17(22)12-4-3-7-15(10-12)28(25,26)21-14-6-2-5-13(9-14)18(23)24/h2-10,21H,1H3,(H,23,24)(H,19,20,22)
InChIKeyAMAKDQNDNCQEJM-UHFFFAOYSA-N
XLogP2.73
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 992296) is 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid is Cc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)no1.
What is the InChIKey of 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is AMAKDQNDNCQEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-11-8-16(20-27-11)19-17(22)12-4-3-7-15(10-12)28(25,26)21-14-6-2-5-13(9-14)18(23)24/h2-10,21H,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 401.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).