1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea

C28H41FN4O3S — CID 42724769

IUPAC1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O3S/c1-2-3-4-5-6-10-17-30-28(34)32(24-25-13-15-26(29)16-14-25)21-18-31-19-22-33(23-20-31)37(35,36)27-11-8-7-9-12-27/h7-9,11-16H,2-6,10,17-24H2,1H3,(H,30,34)
InChIKeyVDZRJYFXZTXHTN-UHFFFAOYSA-N
MW532.73 g/mol
LogP4.70
Rot. Bonds14

About 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea

1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea (PubChem CID 42724769) has the molecular formula C28H41FN4O3S and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea.

Molecular Properties

Compound Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea
PubChem CID42724769
Molecular FormulaC28H41FN4O3S
Molecular Weight532.73 g/mol
Exact Mass532.29
IUPAC Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O3S/c1-2-3-4-5-6-10-17-30-28(34)32(24-25-13-15-26(29)16-14-25)21-18-31-19-22-33(23-20-31)37(35,36)27-11-8-7-9-12-27/h7-9,11-16H,2-6,10,17-24H2,1H3,(H,30,34)
InChIKeyVDZRJYFXZTXHTN-UHFFFAOYSA-N
XLogP4.70
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea?
The IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea (CID 42724769) is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea.
What is the SMILES notation for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea?
The canonical SMILES for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea is CCCCCCCCNC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea?
The InChIKey is VDZRJYFXZTXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3S/c1-2-3-4-5-6-10-17-30-28(34)32(24-25-13-15-26(29)16-14-25)21-18-31-19-22-33(23-20-31)37(35,36)27-11-8-7-9-12-27/h7-9,11-16H,2-6,10,17-24H2,1H3,(H,30,34).
What are the key properties of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea?
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea has a molecular weight of 532.73 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea is sourced from PubChem (CID 42724769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).