3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

C23H29FN2O4S — CID 60619054

IUPAC3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H29FN2O4S/c1-17-3-8-21(31(28,29)25-11-14-30-2)16-22(17)23(27)26-12-9-19(10-13-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,9-15H2,1-2H3
InChIKeyYFEVJNFFXHTRLC-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 60619054) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID60619054
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H29FN2O4S/c1-17-3-8-21(31(28,29)25-11-14-30-2)16-22(17)23(27)26-12-9-19(10-13-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,9-15H2,1-2H3
InChIKeyYFEVJNFFXHTRLC-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.15
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

N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 55979736
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119516887
N-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55347495
N-(2-methoxyethyl)-4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394953
1-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55572871
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
3-(4-aminopiperidine-1-carbonyl)-N-benzyl-4-methylbenzenesulfonamide;hydrochloride
CID 119375100
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 60619054) is 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is YFEVJNFFXHTRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-17-3-8-21(31(28,29)25-11-14-30-2)16-22(17)23(27)26-12-9-19(10-13-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,9-15H2,1-2H3.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 448.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 60619054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).