1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine

C16H24F3N3O4S2 — CID 174913855

IUPAC1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine
SMILESCC(C)CN1CCC(Nc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O4S2/c1-11(2)10-22-7-5-12(6-8-22)20-14-4-3-13(21-27(23)24)9-15(14)28(25,26)16(17,18)19/h3-4,9,11-12,20-21H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyFJRNPZUZDFJVTM-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.06
Rot. Bonds7

About 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine

1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine (PubChem CID 174913855) has the molecular formula C16H24F3N3O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine
PubChem CID174913855
Molecular FormulaC16H24F3N3O4S2
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine
SMILESCC(C)CN1CCC(Nc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O4S2/c1-11(2)10-22-7-5-12(6-8-22)20-14-4-3-13(21-27(23)24)9-15(14)28(25,26)16(17,18)19/h3-4,9,11-12,20-21H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyFJRNPZUZDFJVTM-UHFFFAOYSA-N
XLogP3.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
CID 133284331
N-(3,4-difluorophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103932415
N-(2-ethylphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103930824
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67170062
N-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 75476798
1-(2-methylpropyl)-N-(methylsulfamoyl)piperidin-4-amine
CID 174864590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 55829837
1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine
CID 158885218
N-(3,5-dimethoxyphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103739089
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine?
The IUPAC name of 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine (CID 174913855) is 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine.
What is the SMILES notation for 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine?
The canonical SMILES for 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine is CC(C)CN1CCC(Nc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine?
The InChIKey is FJRNPZUZDFJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O4S2/c1-11(2)10-22-7-5-12(6-8-22)20-14-4-3-13(21-27(23)24)9-15(14)28(25,26)16(17,18)19/h3-4,9,11-12,20-21H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine?
1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine has a molecular weight of 443.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)anilino]piperidine is sourced from PubChem (CID 174913855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).