4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid

C14H19NO5S — CID 60709127

IUPAC4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
SMILESCCC(CC)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-3-11(4-2)15-13(16)9-21(19,20)12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUUDATDLAXZBWQE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.46
Rot. Bonds7

About 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid

4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid (PubChem CID 60709127) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
PubChem CID60709127
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
SMILESCCC(CC)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-3-11(4-2)15-13(16)9-21(19,20)12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUUDATDLAXZBWQE-UHFFFAOYSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)sulfonyl-N-pentan-3-ylacetamide
CID 17309471
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259
2-(2-fluorophenyl)sulfonyl-N-pentan-3-ylacetamide
CID 47218676
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxybenzoic acid
CID 43113684
2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
CID 119199618
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-(5-amino-2-chlorophenyl)sulfonyl-N-pentan-3-ylacetamide
CID 81202646
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid (CID 60709127) is 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid is CCC(CC)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is UUDATDLAXZBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-11(4-2)15-13(16)9-21(19,20)12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid?
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 60709127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).