1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea

C22H30N2O5S — CID 3100217

IUPAC1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea
SMILESCCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H30N2O5S/c1-4-5-14-28-19-8-6-18(7-9-19)15-23-22(25)24-30(26,27)21-12-10-20(11-13-21)29-16-17(2)3/h6-13,17H,4-5,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyATRQTZDFJPKIMS-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.09
Rot. Bonds11

About 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea

1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea (PubChem CID 3100217) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea
PubChem CID3100217
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea
SMILESCCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H30N2O5S/c1-4-5-14-28-19-8-6-18(7-9-19)15-23-22(25)24-30(26,27)21-12-10-20(11-13-21)29-16-17(2)3/h6-13,17H,4-5,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyATRQTZDFJPKIMS-UHFFFAOYSA-N
XLogP4.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea (CID 3100217) is 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea is CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea?
The InChIKey is ATRQTZDFJPKIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-4-5-14-28-19-8-6-18(7-9-19)15-23-22(25)24-30(26,27)21-12-10-20(11-13-21)29-16-17(2)3/h6-13,17H,4-5,14-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea?
1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea has a molecular weight of 434.56 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea is sourced from PubChem (CID 3100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).