1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea

C21H28N2O5S — CID 3097718

IUPAC1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCCOc1ccc(S(=O)(=O)NC(=O)NCc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-5-15-28-19-10-12-20(13-11-19)29(25,26)23-21(24)22-16-17-6-8-18(9-7-17)27-14-4-2/h6-13H,3-5,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyOVSKWLGCGUYUDZ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.84
Rot. Bonds11

About 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea

1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea (PubChem CID 3097718) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea
PubChem CID3097718
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCCOc1ccc(S(=O)(=O)NC(=O)NCc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-5-15-28-19-10-12-20(13-11-19)29(25,26)23-21(24)22-16-17-6-8-18(9-7-17)27-14-4-2/h6-13H,3-5,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyOVSKWLGCGUYUDZ-UHFFFAOYSA-N
XLogP3.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.84
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)sulfonyl-3-[(4-propoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea (CID 3097718) is 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea is CCCCOc1ccc(S(=O)(=O)NC(=O)NCc2ccc(OCCC)cc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea?
The InChIKey is OVSKWLGCGUYUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-3-5-15-28-19-10-12-20(13-11-19)29(25,26)23-21(24)22-16-17-6-8-18(9-7-17)27-14-4-2/h6-13H,3-5,14-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea?
1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea has a molecular weight of 420.53 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-3-[(4-propoxyphenyl)methyl]urea is sourced from PubChem (CID 3097718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).