3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid

C12H15NO4S — CID 68792993

IUPAC3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)Nc1ccccc1C=CC(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(2)18(16,17)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)
InChIKeyNOAVZZTYOVFOTP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid

3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 68792993) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID68792993
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)Nc1ccccc1C=CC(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(2)18(16,17)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)
InChIKeyNOAVZZTYOVFOTP-UHFFFAOYSA-N
XLogP1.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.93
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-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
N-(2-bromophenyl)propane-2-sulfonamide
CID 60864383
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
N-methyl-N-[[2-(propan-2-ylsulfonylamino)phenyl]methyl]acetamide
CID 62999124
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid (CID 68792993) is 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid is CC(C)S(=O)(=O)Nc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is NOAVZZTYOVFOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)18(16,17)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15).
What are the key properties of 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68792993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).