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

C15H21NO4S — CID 76907956

IUPAC3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C=CC(=O)O
InChIInChI=1S/C15H21NO4S/c1-10(2)12(4)16-21(19,20)14-7-5-13(11(3)9-14)6-8-15(17)18/h5-10,12,16H,1-4H3,(H,17,18)
InChIKeyKTSCBXGHAWPPPC-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.42
Rot. Bonds6

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

3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76907956) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76907956
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C=CC(=O)O
InChIInChI=1S/C15H21NO4S/c1-10(2)12(4)16-21(19,20)14-7-5-13(11(3)9-14)6-8-15(17)18/h5-10,12,16H,1-4H3,(H,17,18)
InChIKeyKTSCBXGHAWPPPC-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83022819
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231081
3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907921

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 76907956) is 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is Cc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is KTSCBXGHAWPPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)12(4)16-21(19,20)14-7-5-13(11(3)9-14)6-8-15(17)18/h5-10,12,16H,1-4H3,(H,17,18).
What are the key properties of 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).