3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate

C27H35F3N2O6S2 — CID 174546268

IUPAC3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NCC1CCNCC1
InChIInChI=1S/C22H25F3N2O4S2.C5H10O2/c23-22(24,25)21-9-8-20(33(30,31)19-6-2-1-3-7-19)15-18(21)5-4-14-32(28,29)27-16-17-10-12-26-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,26-27H,10-14,16H2;4H,1-3H3
InChIKeyJUKNHZDZQYCRHA-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.43
Rot. Bonds9

About 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate

3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate (PubChem CID 174546268) has the molecular formula C27H35F3N2O6S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
PubChem CID174546268
Molecular FormulaC27H35F3N2O6S2
Molecular Weight604.71 g/mol
Exact Mass604.19
IUPAC Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NCC1CCNCC1
InChIInChI=1S/C22H25F3N2O4S2.C5H10O2/c23-22(24,25)21-9-8-20(33(30,31)19-6-2-1-3-7-19)15-18(21)5-4-14-32(28,29)27-16-17-10-12-26-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,26-27H,10-14,16H2;4H,1-3H3
InChIKeyJUKNHZDZQYCRHA-UHFFFAOYSA-N
XLogP4.43
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate
CID 58878653
tert-Butyl[(1-{(3R)-3-(3,5-difluorophenyl)-3-[4-(methylsulphonyl)phenyl]propyl}-piperidin-4-yl)methyl]carbamate
CID 58878654
tert-butyl N-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate
CID 72450677
tert-butyl N-[[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate
CID 72450678
N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate
CID 174546155
1-[2-[3-[5-(Benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate
CID 174546190
[4-[3-[5-(Benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
CID 174546202
[4-[1-[5-(Benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
CID 174546204
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546206
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546293
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[(3S)-piperidin-3-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546365
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(2-piperidin-4-ylethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546371

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate?
The IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate (CID 174546268) is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate.
What is the SMILES notation for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate?
The canonical SMILES for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate is CC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NCC1CCNCC1.
What is the InChIKey of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate?
The InChIKey is JUKNHZDZQYCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S2.C5H10O2/c23-22(24,25)21-9-8-20(33(30,31)19-6-2-1-3-7-19)15-18(21)5-4-14-32(28,29)27-16-17-10-12-26-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,26-27H,10-14,16H2;4H,1-3H3.
What are the key properties of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate?
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate has a molecular weight of 604.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate is sourced from PubChem (CID 174546268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).