4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide

C21H28N2O4S2 — CID 56578839

IUPAC4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(CCC2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16-3-5-17(6-4-16)7-8-18-11-13-23(14-12-18)20-10-9-19(29(22,26)27)15-21(20)28(2,24)25/h3-6,9-10,15,18H,7-8,11-14H2,1-2H3,(H2,22,26,27)
InChIKeyNIMMBGFBHUABFQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.90
Rot. Bonds6

About 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide

4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578839) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578839
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(CCC2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16-3-5-17(6-4-16)7-8-18-11-13-23(14-12-18)20-10-9-19(29(22,26)27)15-21(20)28(2,24)25/h3-6,9-10,15,18H,7-8,11-14H2,1-2H3,(H2,22,26,27)
InChIKeyNIMMBGFBHUABFQ-UHFFFAOYSA-N
XLogP2.90
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
CID 56797131
5-methyl-N-[1-(2-methylsulfonyl-4-sulfamoylphenyl)piperidin-4-yl]furan-2-carboxamide
CID 56578618
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578901
4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578870
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
CID 52552627
3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide
CID 56563964
3-methylsulfonyl-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]benzenesulfonamide
CID 56563902
N-cyclopropyl-1-(2-methylsulfonyl-4-sulfamoylphenyl)piperidine-3-carboxamide
CID 56578586
1-(4-methyl-2-methylsulfonylphenyl)pyrrolidine
CID 168515392

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide (CID 56578839) is 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide is Cc1ccc(CCC2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is NIMMBGFBHUABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-3-5-17(6-4-16)7-8-18-11-13-23(14-12-18)20-10-9-19(29(22,26)27)15-21(20)28(2,24)25/h3-6,9-10,15,18H,7-8,11-14H2,1-2H3,(H2,22,26,27).
What are the key properties of 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).