3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid

C15H21NO4S — CID 77045151

IUPAC3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-11-5-6-12(7-8-14(17)18)9-13(11)16-21(19,20)10-15(2,3)4/h5-9,16H,10H2,1-4H3,(H,17,18)
InChIKeyIMBKOELUKPIGNN-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.88
Rot. Bonds5

About 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid

3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid (PubChem CID 77045151) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
PubChem CID77045151
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-11-5-6-12(7-8-14(17)18)9-13(11)16-21(19,20)10-15(2,3)4/h5-9,16H,10H2,1-4H3,(H,17,18)
InChIKeyIMBKOELUKPIGNN-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.88
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-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
CID 83149473

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid (CID 77045151) is 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1NS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is IMBKOELUKPIGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-5-6-12(7-8-14(17)18)9-13(11)16-21(19,20)10-15(2,3)4/h5-9,16H,10H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid?
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77045151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).