3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid

C14H17NO4S — CID 77052504

IUPAC3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C14H17NO4S/c16-14(17)8-7-11-1-3-12(4-2-11)9-15-20(18,19)10-13-5-6-13/h1-4,7-8,13,15H,5-6,9-10H2,(H,16,17)
InChIKeyRTBCEPVSJOZUEA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.61
Rot. Bonds7

About 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid

3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 77052504) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID77052504
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C14H17NO4S/c16-14(17)8-7-11-1-3-12(4-2-11)9-15-20(18,19)10-13-5-6-13/h1-4,7-8,13,15H,5-6,9-10H2,(H,16,17)
InChIKeyRTBCEPVSJOZUEA-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.61
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

3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 116658869
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
1-cyclopropyl-N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]methanesulfonamide
CID 64989407
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid (CID 77052504) is 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNS(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is RTBCEPVSJOZUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)8-7-11-1-3-12(4-2-11)9-15-20(18,19)10-13-5-6-13/h1-4,7-8,13,15H,5-6,9-10H2,(H,16,17).
What are the key properties of 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77052504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).