1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea

C16H26N2O4S — CID 3052132

IUPAC1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1C
InChIInChI=1S/C16H26N2O4S/c1-4-6-10-17-16(19)18-23(20,21)15-9-8-14(12-13(15)3)22-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyHEWKMNBBXPPMPF-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.96
Rot. Bonds9

About 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea

1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea (PubChem CID 3052132) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea
PubChem CID3052132
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1C
InChIInChI=1S/C16H26N2O4S/c1-4-6-10-17-16(19)18-23(20,21)15-9-8-14(12-13(15)3)22-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyHEWKMNBBXPPMPF-UHFFFAOYSA-N
XLogP2.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butoxy-2-methylphenyl)sulfonyl-3-butylurea?
The IUPAC name of 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea (CID 3052132) is 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea.
What is the SMILES notation for 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea?
The canonical SMILES for 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1C.
What is the InChIKey of 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea?
The InChIKey is HEWKMNBBXPPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-4-6-10-17-16(19)18-23(20,21)15-9-8-14(12-13(15)3)22-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea?
1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea has a molecular weight of 342.46 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-methylphenyl)sulfonyl-3-butylurea is sourced from PubChem (CID 3052132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).