3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid

C16H17NO6S — CID 120529439

IUPAC3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
SMILESCCc1oc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17NO6S/c1-4-13-9(2)5-14(23-13)15(18)17-11-6-10(16(19)20)7-12(8-11)24(3,21)22/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRSLNJSFVNAQRBN-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.50
Rot. Bonds5

About 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid

3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid (PubChem CID 120529439) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
PubChem CID120529439
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
SMILESCCc1oc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17NO6S/c1-4-13-9(2)5-14(23-13)15(18)17-11-6-10(16(19)20)7-12(8-11)24(3,21)22/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRSLNJSFVNAQRBN-UHFFFAOYSA-N
XLogP2.50
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
CID 120522327
3-[[4-[(5-ethyl-4-methylfuran-2-carbonyl)amino]benzoyl]amino]propanoic acid
CID 120523094
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
N,5-diethyl-4-methylfuran-2-carboxamide
CID 130645001
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 120529440
2-[2-chloro-4-[(5-ethyl-4-methylfuran-2-carbonyl)amino]phenoxy]acetic acid
CID 120531950
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid (CID 120529439) is 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid is CCc1oc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1C.
What is the InChIKey of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid?
The InChIKey is RSLNJSFVNAQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-4-13-9(2)5-14(23-13)15(18)17-11-6-10(16(19)20)7-12(8-11)24(3,21)22/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid?
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid has a molecular weight of 351.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 120529439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).