1-(4-methylphenyl)sulfonyl-3-tetradecylurea

C22H38N2O3S — CID 21459633

IUPAC1-(4-methylphenyl)sulfonyl-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-23-22(25)24-28(26,27)21-17-15-20(2)16-18-21/h15-18H,3-14,19H2,1-2H3,(H2,23,24,25)
InChIKeyWCNHGFCQNAJPGL-UHFFFAOYSA-N
MW410.62 g/mol
LogP5.68
Rot. Bonds15

About 1-(4-methylphenyl)sulfonyl-3-tetradecylurea

1-(4-methylphenyl)sulfonyl-3-tetradecylurea (PubChem CID 21459633) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-tetradecylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-tetradecylurea
PubChem CID21459633
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC Name1-(4-methylphenyl)sulfonyl-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-23-22(25)24-28(26,27)21-17-15-20(2)16-18-21/h15-18H,3-14,19H2,1-2H3,(H2,23,24,25)
InChIKeyWCNHGFCQNAJPGL-UHFFFAOYSA-N
XLogP5.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
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1-(benzenesulfonyl)-3-pentylurea
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1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
CID 176531808
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
N-heptyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 4624697
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
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CID 59052048

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-tetradecylurea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-tetradecylurea (CID 21459633) is 1-(4-methylphenyl)sulfonyl-3-tetradecylurea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-tetradecylurea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-tetradecylurea?
The InChIKey is WCNHGFCQNAJPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-23-22(25)24-28(26,27)21-17-15-20(2)16-18-21/h15-18H,3-14,19H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-tetradecylurea?
1-(4-methylphenyl)sulfonyl-3-tetradecylurea has a molecular weight of 410.62 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-tetradecylurea is sourced from PubChem (CID 21459633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).