2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate

C20H32N2O4S — CID 71463291

IUPAC2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C20H32N2O4S/c1-4-5-6-7-17-8-10-18(11-9-17)27(25,26)21-20(16-19(23)24)12-14-22(2,3)15-13-20/h8-11,21H,4-7,12-16H2,1-3H3
InChIKeySEIXNUIESNTONX-UHFFFAOYSA-N
MW396.55 g/mol
LogP1.45
Rot. Bonds9

About 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate

2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate (PubChem CID 71463291) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate.

Molecular Properties

Compound Name2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
PubChem CID71463291
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C20H32N2O4S/c1-4-5-6-7-17-8-10-18(11-9-17)27(25,26)21-20(16-19(23)24)12-14-22(2,3)15-13-20/h8-11,21H,4-7,12-16H2,1-3H3
InChIKeySEIXNUIESNTONX-UHFFFAOYSA-N
XLogP1.45
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183328
2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 171927954
N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide
CID 68847871
N-[1-(hydroxymethyl)cyclopentyl]-4-propylbenzenesulfonamide
CID 62520894
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
CID 68847192
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-nonylbenzenesulfonamide
CID 19845394
sodium 2-(4-tridecylphenyl)acetate
CID 23717024

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate?
The IUPAC name of 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate (CID 71463291) is 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate.
What is the SMILES notation for 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate?
The canonical SMILES for 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate is CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate?
The InChIKey is SEIXNUIESNTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-4-5-6-7-17-8-10-18(11-9-17)27(25,26)21-20(16-19(23)24)12-14-22(2,3)15-13-20/h8-11,21H,4-7,12-16H2,1-3H3.
What are the key properties of 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate?
2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate has a molecular weight of 396.55 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate is sourced from PubChem (CID 71463291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).