3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid

C15H21NO4S — CID 76936994

IUPAC3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCCCC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-3-4-6-12(2)16-21(19,20)14-8-5-7-13(11-14)9-10-15(17)18/h5,7-12,16H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyGGYPCDABEIBEQV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.64
Rot. Bonds8

About 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid

3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76936994) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76936994
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCCCC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-3-4-6-12(2)16-21(19,20)14-8-5-7-13(11-14)9-10-15(17)18/h5,7-12,16H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyGGYPCDABEIBEQV-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.64
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-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-acetyl-N-hexan-2-ylbenzenesulfonamide
CID 62200637
N-hexan-2-yl-3-propanoylbenzenesulfonamide
CID 62200821
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
N-heptan-2-yl-3-(1-hydroxyethyl)benzenesulfonamide
CID 61466426
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 76936994) is 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is CCCCC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is GGYPCDABEIBEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-4-6-12(2)16-21(19,20)14-8-5-7-13(11-14)9-10-15(17)18/h5,7-12,16H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).