2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid

C16H17NO6S — CID 119222034

IUPAC2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)O
InChIInChI=1S/C16H17NO6S/c1-10-14(16(19)20)8-12(23-10)9-17(2)15(18)11-4-6-13(7-5-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyHAJSDWRMFLHBNR-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.96
Rot. Bonds5

About 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 119222034) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
PubChem CID119222034
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)O
InChIInChI=1S/C16H17NO6S/c1-10-14(16(19)20)8-12(23-10)9-17(2)15(18)11-4-6-13(7-5-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyHAJSDWRMFLHBNR-UHFFFAOYSA-N
XLogP1.96
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-methylsulfonylbenzamide
CID 2461260
5-[[[3-(methanesulfonamido)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429210
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
2-methyl-5-[[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119222801
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
2-methyl-5-[[methyl-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119222652
5-[[[3-(cyclopropylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222473

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid (CID 119222034) is 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is HAJSDWRMFLHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-10-14(16(19)20)8-12(23-10)9-17(2)15(18)11-4-6-13(7-5-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).