4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide

C21H26FN3O4S — CID 38336408

IUPAC4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H26FN3O4S/c1-16-6-7-20(17(2)14-16)30(27,28)25-11-9-24(10-12-25)21(26)23-8-13-29-19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyMBXCXIQPQVGYGW-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.54
Rot. Bonds6

About 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide

4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 38336408) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
PubChem CID38336408
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H26FN3O4S/c1-16-6-7-20(17(2)14-16)30(27,28)25-11-9-24(10-12-25)21(26)23-8-13-29-19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyMBXCXIQPQVGYGW-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dichlorophenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 38336469
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
N-[2-(3-fluorophenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 112970343
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide (CID 38336408) is 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3cccc(F)c3)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is MBXCXIQPQVGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-16-6-7-20(17(2)14-16)30(27,28)25-11-9-24(10-12-25)21(26)23-8-13-29-19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26).
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide?
4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 38336408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).