[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid

C22H38N2O4S — CID 57090838

IUPAC[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid
SMILESCCCCCCCCN(C)S(=O)(=O)N(C(=O)O)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H38N2O4S/c1-7-8-9-10-11-12-16-23(6)29(27,28)24(22(25)26)21-19(17(2)3)14-13-15-20(21)18(4)5/h13-15,17-18H,7-12,16H2,1-6H3,(H,25,26)
InChIKeyVMMUOQUDMIHIDC-UHFFFAOYSA-N
MW426.62 g/mol
LogP5.95
Rot. Bonds12

About [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid

[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid (PubChem CID 57090838) has the molecular formula C22H38N2O4S and a molecular weight of 426.62 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid
PubChem CID57090838
Molecular FormulaC22H38N2O4S
Molecular Weight426.62 g/mol
Exact Mass426.26
IUPAC Name[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid
SMILESCCCCCCCCN(C)S(=O)(=O)N(C(=O)O)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H38N2O4S/c1-7-8-9-10-11-12-16-23(6)29(27,28)24(22(25)26)21-19(17(2)3)14-13-15-20(21)18(4)5/h13-15,17-18H,7-12,16H2,1-6H3,(H,25,26)
InChIKeyVMMUOQUDMIHIDC-UHFFFAOYSA-N
XLogP5.95
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid (CID 57090838) is [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid is CCCCCCCCN(C)S(=O)(=O)N(C(=O)O)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid?
The InChIKey is VMMUOQUDMIHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4S/c1-7-8-9-10-11-12-16-23(6)29(27,28)24(22(25)26)21-19(17(2)3)14-13-15-20(21)18(4)5/h13-15,17-18H,7-12,16H2,1-6H3,(H,25,26).
What are the key properties of [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid?
[2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid has a molecular weight of 426.62 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-[methyl(octyl)sulfamoyl]carbamic acid is sourced from PubChem (CID 57090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).