[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate

C30H53NO4S — CID 57073198

IUPAC[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H53NO4S/c1-7-9-11-13-15-17-22-31(23-18-16-14-12-10-8-2)36(33,34)24-29(32)35-30-27(25(3)4)20-19-21-28(30)26(5)6/h19-21,25-26H,7-18,22-24H2,1-6H3
InChIKeyKEXAQJAJWKEQCH-UHFFFAOYSA-N
MW523.82 g/mol
LogP8.19
Rot. Bonds20

About [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate

[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate (PubChem CID 57073198) has the molecular formula C30H53NO4S and a molecular weight of 523.82 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
PubChem CID57073198
Molecular FormulaC30H53NO4S
Molecular Weight523.82 g/mol
Exact Mass523.37
IUPAC Name[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H53NO4S/c1-7-9-11-13-15-17-22-31(23-18-16-14-12-10-8-2)36(33,34)24-29(32)35-30-27(25(3)4)20-19-21-28(30)26(5)6/h19-21,25-26H,7-18,22-24H2,1-6H3
InChIKeyKEXAQJAJWKEQCH-UHFFFAOYSA-N
XLogP8.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
CID 10766697
[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
CID 11464640
N,N-dipentylethanesulfonamide
CID 3453334
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
CID 55028849
2-(dioctylsulfamoyl)-N-(3-methyl-2-pyridinyl)acetamide
CID 18988684
sodium dibutylsulfamoyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]azanide
CID 10694102
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane
CID 167549248
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate (CID 57073198) is [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate is CCCCCCCCN(CCCCCCCC)S(=O)(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate?
The InChIKey is KEXAQJAJWKEQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO4S/c1-7-9-11-13-15-17-22-31(23-18-16-14-12-10-8-2)36(33,34)24-29(32)35-30-27(25(3)4)20-19-21-28(30)26(5)6/h19-21,25-26H,7-18,22-24H2,1-6H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate?
[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate has a molecular weight of 523.82 g/mol, XLogP of 8.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate is sourced from PubChem (CID 57073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).