[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

C21H29F3N2O5S — CID 87183328

IUPAC[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)CC2)cc1
InChIInChI=1S/C21H29F3N2O5S/c1-3-4-5-6-16-7-9-17(10-8-16)32(29,30)25-20(11-13-26(2)14-12-20)15-18(27)31-19(28)21(22,23)24/h7-10,25H,3-6,11-15H2,1-2H3
InChIKeyMXWDTJVGLJNVNJ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.18
Rot. Bonds9

About [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87183328) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87183328
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)CC2)cc1
InChIInChI=1S/C21H29F3N2O5S/c1-3-4-5-6-16-7-9-17(10-8-16)32(29,30)25-20(11-13-26(2)14-12-20)15-18(27)31-19(28)21(22,23)24/h7-10,25H,3-6,11-15H2,1-2H3
InChIKeyMXWDTJVGLJNVNJ-UHFFFAOYSA-N
XLogP3.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 171927954
2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
N-[1-(hydroxymethyl)cyclopentyl]-4-propylbenzenesulfonamide
CID 62520894
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
ethyl 4-[(4-hexylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 84556985
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
methyl 4-[4-[[1-[(4-chlorophenyl)sulfonylamino]cyclopentyl]methyl]phenyl]butanoate
CID 23353797

Frequently Asked Questions

What is the IUPAC name of [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87183328) is [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)CC2)cc1.
What is the InChIKey of [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is MXWDTJVGLJNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-3-4-5-6-16-7-9-17(10-8-16)32(29,30)25-20(11-13-26(2)14-12-20)15-18(27)31-19(28)21(22,23)24/h7-10,25H,3-6,11-15H2,1-2H3.
What are the key properties of [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 478.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87183328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).