N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide

C21H25FN2O5S2 — CID 90589626

IUPACN-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN2O5S2/c1-15-3-4-16(2)20(13-15)31(28,29)23-14-21(25)24-11-9-19(10-12-24)30(26,27)18-7-5-17(22)6-8-18/h3-8,13,19,23H,9-12,14H2,1-2H3
InChIKeyQLLHSHRXCSMVHG-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.19
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 90589626) has the molecular formula C21H25FN2O5S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID90589626
Molecular FormulaC21H25FN2O5S2
Molecular Weight468.57 g/mol
Exact Mass468.12
IUPAC NameN-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN2O5S2/c1-15-3-4-16(2)20(13-15)31(28,29)23-14-21(25)24-11-9-19(10-12-24)30(26,27)18-7-5-17(22)6-8-18/h3-8,13,19,23H,9-12,14H2,1-2H3
InChIKeyQLLHSHRXCSMVHG-UHFFFAOYSA-N
XLogP2.19
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90592982
N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 138035760
4-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90589838
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91814561
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112992587
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 894307
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide (CID 90589626) is N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is QLLHSHRXCSMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S2/c1-15-3-4-16(2)20(13-15)31(28,29)23-14-21(25)24-11-9-19(10-12-24)30(26,27)18-7-5-17(22)6-8-18/h3-8,13,19,23H,9-12,14H2,1-2H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 468.57 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 90589626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).