2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid

C16H23NO4S — CID 174357403

IUPAC2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)CC(=O)O
InChIInChI=1S/C16H23NO4S/c1-4-6-11-17(12-16(18)19)22(20,21)15(5-2)14-9-7-13(3)8-10-14/h5,7-10,15H,2,4,6,11-12H2,1,3H3,(H,18,19)
InChIKeyRMXFLFFJFBRMKZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.74
Rot. Bonds9

About 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid

2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid (PubChem CID 174357403) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid
PubChem CID174357403
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)CC(=O)O
InChIInChI=1S/C16H23NO4S/c1-4-6-11-17(12-16(18)19)22(20,21)15(5-2)14-9-7-13(3)8-10-14/h5,7-10,15H,2,4,6,11-12H2,1,3H3,(H,18,19)
InChIKeyRMXFLFFJFBRMKZ-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid?
The IUPAC name of 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid (CID 174357403) is 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid?
The canonical SMILES for 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid is C=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)CC(=O)O.
What is the InChIKey of 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid?
The InChIKey is RMXFLFFJFBRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-6-11-17(12-16(18)19)22(20,21)15(5-2)14-9-7-13(3)8-10-14/h5,7-10,15H,2,4,6,11-12H2,1,3H3,(H,18,19).
What are the key properties of 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid?
2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid is sourced from PubChem (CID 174357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).