1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea

C19H32N2O4S — CID 3052667

IUPAC1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea
SMILESCCCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C19H32N2O4S/c1-4-6-8-9-10-14-25-17-11-12-18(16(3)15-17)26(23,24)21-19(22)20-13-7-5-2/h11-12,15H,4-10,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyYYQCTGZQOMILCC-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.13
Rot. Bonds12

About 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea

1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea (PubChem CID 3052667) has the molecular formula C19H32N2O4S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea
PubChem CID3052667
Molecular FormulaC19H32N2O4S
Molecular Weight384.54 g/mol
Exact Mass384.21
IUPAC Name1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea
SMILESCCCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C19H32N2O4S/c1-4-6-8-9-10-14-25-17-11-12-18(16(3)15-17)26(23,24)21-19(22)20-13-7-5-2/h11-12,15H,4-10,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyYYQCTGZQOMILCC-UHFFFAOYSA-N
XLogP4.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.13
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-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea (CID 3052667) is 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea is CCCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1.
What is the InChIKey of 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea?
The InChIKey is YYQCTGZQOMILCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S/c1-4-6-8-9-10-14-25-17-11-12-18(16(3)15-17)26(23,24)21-19(22)20-13-7-5-2/h11-12,15H,4-10,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea?
1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea has a molecular weight of 384.54 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-heptoxy-2-methylphenyl)sulfonylurea is sourced from PubChem (CID 3052667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).