methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate

C20H26N2O5S — CID 1325400

IUPACmethyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIInChI=1S/C20H26N2O5S/c1-12(2)17-10-15(11-18(13(3)4)19(17)23)22-28(25,26)16-8-6-14(7-9-16)21-20(24)27-5/h6-13,22-23H,1-5H3,(H,21,24)
InChIKeyGOLTWQZNGGRCST-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.62
Rot. Bonds6

About methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate

methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate (PubChem CID 1325400) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate
PubChem CID1325400
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIInChI=1S/C20H26N2O5S/c1-12(2)17-10-15(11-18(13(3)4)19(17)23)22-28(25,26)16-8-6-14(7-9-16)21-20(24)27-5/h6-13,22-23H,1-5H3,(H,21,24)
InChIKeyGOLTWQZNGGRCST-UHFFFAOYSA-N
XLogP4.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate (CID 1325400) is methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1.
What is the InChIKey of methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate?
The InChIKey is GOLTWQZNGGRCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-12(2)17-10-15(11-18(13(3)4)19(17)23)22-28(25,26)16-8-6-14(7-9-16)21-20(24)27-5/h6-13,22-23H,1-5H3,(H,21,24).
What are the key properties of methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate?
methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate has a molecular weight of 406.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 1325400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).