3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

C17H19NO6S — CID 75429137

IUPAC3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C17H19NO6S/c1-17(2,10-15(19)20)18-16(21)14-9-8-12(24-14)11-25(22,23)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyAPCAHXNGYZXENW-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.24
Rot. Bonds7

About 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 75429137) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID75429137
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C17H19NO6S/c1-17(2,10-15(19)20)18-16(21)14-9-8-12(24-14)11-25(22,23)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyAPCAHXNGYZXENW-UHFFFAOYSA-N
XLogP2.24
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonylmethyl)-N-(1,1-diphenylethyl)furan-2-carboxamide
CID 56522776
5-(benzenesulfonylmethyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 27167042
5-(benzenesulfonylmethyl)-N-[(2R)-6-methylheptan-2-yl]furan-2-carboxamide
CID 26362090
5-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 51155551
N-benzyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859579
5-(benzenesulfonylmethyl)-N-[1-(4-methylphenyl)ethyl]furan-2-carboxamide
CID 46590352
5-(benzenesulfonylmethyl)-N-[(5-ethylthiophen-2-yl)methyl]furan-2-carboxamide
CID 46466507
5-(benzenesulfonylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylfuran-2-carboxamide
CID 26266371
5-(benzenesulfonylmethyl)-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 26584463
5-(benzenesulfonylmethyl)-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 26736329
5-(benzenesulfonylmethyl)-N-[3-(methoxymethyl)phenyl]furan-2-carboxamide
CID 32638148
5-(benzenesulfonylmethyl)-N-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 26579656

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 75429137) is 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is APCAHXNGYZXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-17(2,10-15(19)20)18-16(21)14-9-8-12(24-14)11-25(22,23)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 365.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 75429137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).