2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid

C18H19NO5S — CID 88613840

IUPAC2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO5S/c20-13-11-17(18(21)22)15-8-6-14(7-9-15)10-12-19-25(23,24)16-4-2-1-3-5-16/h1-9,13,17,19H,10-12H2,(H,21,22)
InChIKeyMUKSMVVANNQATF-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.96
Rot. Bonds9

About 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid

2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid (PubChem CID 88613840) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid
PubChem CID88613840
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO5S/c20-13-11-17(18(21)22)15-8-6-14(7-9-15)10-12-19-25(23,24)16-4-2-1-3-5-16/h1-9,13,17,19H,10-12H2,(H,21,22)
InChIKeyMUKSMVVANNQATF-UHFFFAOYSA-N
XLogP1.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
CID 88613886
2-[4-[2-[(3-chlorophenyl)sulfonylamino]ethyl]phenyl]-4-hydroxybutanoic acid
CID 70371933
2-[4-[2-(benzenesulfonamido)ethyl]phenyl]acetamide
CID 54332606
N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
2-[4-[2-(benzenesulfonamido)ethyl]phenoxy]acetamide
CID 19388075
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 142625442
N-(1-phenylethyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 4166860
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
4-hydrazinyl-N-(2-phenylethyl)benzenesulfonamide
CID 43454992
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid (CID 88613840) is 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid is O=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid?
The InChIKey is MUKSMVVANNQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-13-11-17(18(21)22)15-8-6-14(7-9-15)10-12-19-25(23,24)16-4-2-1-3-5-16/h1-9,13,17,19H,10-12H2,(H,21,22).
What are the key properties of 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid?
2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 88613840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).