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

C18H27NO4S — CID 174396829

IUPAC[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)OC(=O)CCC
InChIInChI=1S/C18H27NO4S/c1-5-8-14-19(23-18(20)9-6-2)24(21,22)17(7-3)16-12-10-15(4)11-13-16/h7,10-13,17H,3,5-6,8-9,14H2,1-2,4H3
InChIKeyHTWZRCFGOSLTEJ-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.91
Rot. Bonds10

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

[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate (PubChem CID 174396829) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate.

Molecular Properties

Compound Name[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate
PubChem CID174396829
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)OC(=O)CCC
InChIInChI=1S/C18H27NO4S/c1-5-8-14-19(23-18(20)9-6-2)24(21,22)17(7-3)16-12-10-15(4)11-13-16/h7,10-13,17H,3,5-6,8-9,14H2,1-2,4H3
InChIKeyHTWZRCFGOSLTEJ-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate?
The IUPAC name of [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate (CID 174396829) is [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate.
What is the SMILES notation for [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate?
The canonical SMILES for [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate is C=CC(c1ccc(C)cc1)S(=O)(=O)N(CCCC)OC(=O)CCC.
What is the InChIKey of [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate?
The InChIKey is HTWZRCFGOSLTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-5-8-14-19(23-18(20)9-6-2)24(21,22)17(7-3)16-12-10-15(4)11-13-16/h7,10-13,17H,3,5-6,8-9,14H2,1-2,4H3.
What are the key properties of [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate?
[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate has a molecular weight of 353.48 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate is sourced from PubChem (CID 174396829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).