3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

C15H21NO4S — CID 77045146

IUPAC3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(C)CS(=O)(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(19,20)16-12(3)14-7-4-13(5-8-14)6-9-15(17)18/h4-9,11-12,16H,10H2,1-3H3,(H,17,18)
InChIKeyDHAUBEWDXCZUIG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.42
Rot. Bonds7

About 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 77045146) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID77045146
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(C)CS(=O)(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(19,20)16-12(3)14-7-4-13(5-8-14)6-9-15(17)18/h4-9,11-12,16H,10H2,1-3H3,(H,17,18)
InChIKeyDHAUBEWDXCZUIG-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640
3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (CID 77045146) is 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is CC(C)CS(=O)(=O)NC(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is DHAUBEWDXCZUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)10-21(19,20)16-12(3)14-7-4-13(5-8-14)6-9-15(17)18/h4-9,11-12,16H,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77045146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).