5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C18H22N2O6S — CID 119226308

IUPAC5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C18H22N2O6S/c1-11-15(17(22)23)9-13(26-11)10-19-16(21)12-5-7-14(8-6-12)27(24,25)20-18(2,3)4/h5-9,20H,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyPIGKNKMZZWINKB-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.29
Rot. Bonds6

About 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226308) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226308
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C18H22N2O6S/c1-11-15(17(22)23)9-13(26-11)10-19-16(21)12-5-7-14(8-6-12)27(24,25)20-18(2,3)4/h5-9,20H,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyPIGKNKMZZWINKB-UHFFFAOYSA-N
XLogP2.29
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523931
5-[[[3-(methanesulfonamido)-4-methylbenzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226653
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027
2-methyl-5-[[(2-methylpyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 106752542
4-(tert-butylsulfamoyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 33247250
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 122107716
5-[[(3-fluoro-5-methylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 99637081
2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 122146239

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226308) is 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is PIGKNKMZZWINKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-11-15(17(22)23)9-13(26-11)10-19-16(21)12-5-7-14(8-6-12)27(24,25)20-18(2,3)4/h5-9,20H,10H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).