1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea

C17H28N2O4S — CID 3052137

IUPAC1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea
SMILESCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C17H28N2O4S/c1-4-6-8-12-23-15-9-10-16(14(3)13-15)24(21,22)19-17(20)18-11-7-5-2/h9-10,13H,4-8,11-12H2,1-3H3,(H2,18,19,20)
InChIKeySEPFYTSHYBRPNY-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.35
Rot. Bonds10

About 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea

1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea (PubChem CID 3052137) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea
PubChem CID3052137
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea
SMILESCCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1
InChIInChI=1S/C17H28N2O4S/c1-4-6-8-12-23-15-9-10-16(14(3)13-15)24(21,22)19-17(20)18-11-7-5-2/h9-10,13H,4-8,11-12H2,1-3H3,(H2,18,19,20)
InChIKeySEPFYTSHYBRPNY-UHFFFAOYSA-N
XLogP3.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.35
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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Related Compounds

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CID 86692718
1-[(4-Butoxyphenyl)methyl]-3-(4-ethoxyphenyl)sulfonylurea
CID 3119506
3-[4-(Butylcarbamoylsulfamoyl)phenoxy]propyl nitrate
CID 60168164
1-[5-Cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-pentylurea
CID 71740182
1-[(4-Butoxyphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]sulfonylurea
CID 3100217
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CID 663371
4-butoxy-N-((4-propoxybenzyl)carbamoyl)benzenesulfonamide
CID 3097718
1-[4-(3-Piperidin-1-ylpropoxy)phenyl]sulfonyl-3-propan-2-ylurea
CID 60143415
1-Propan-2-yl-3-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]sulfonylurea
CID 60143591
1-Propan-2-yl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylurea
CID 60145775
1-[2-(5-Methoxy-2-sulfamoylphenyl)ethyl]-3-(3-phenylpropyl)urea
CID 142727607
1-[2-(4-Methoxyphenoxy)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 2747286

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea (CID 3052137) is 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea is CCCCCOc1ccc(S(=O)(=O)NC(=O)NCCCC)c(C)c1.
What is the InChIKey of 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea?
The InChIKey is SEPFYTSHYBRPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-4-6-8-12-23-15-9-10-16(14(3)13-15)24(21,22)19-17(20)18-11-7-5-2/h9-10,13H,4-8,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea?
1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea has a molecular weight of 356.49 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-4-pentoxyphenyl)sulfonylurea is sourced from PubChem (CID 3052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).