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

C33H44F3N3O7S2 — CID 174546206

IUPAC3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O5S2.C5H10O2/c29-28(30,31)26-9-8-25(41(38,39)24-6-2-1-3-7-24)20-22(26)5-4-18-40(36,37)33-23-12-16-34(17-13-23)27(35)19-21-10-14-32-15-11-21;1-5(2,3)7-4-6/h1-9,20-21,23,32-33H,10-19H2;4H,1-3H3
InChIKeyQIWVFZXSSINOCD-UHFFFAOYSA-N
MW715.86 g/mol
LogP4.81
Rot. Bonds10

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

3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate (PubChem CID 174546206) has the molecular formula C33H44F3N3O7S2 and a molecular weight of 715.86 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
PubChem CID174546206
Molecular FormulaC33H44F3N3O7S2
Molecular Weight715.86 g/mol
Exact Mass715.26
IUPAC Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O5S2.C5H10O2/c29-28(30,31)26-9-8-25(41(38,39)24-6-2-1-3-7-24)20-22(26)5-4-18-40(36,37)33-23-12-16-34(17-13-23)27(35)19-21-10-14-32-15-11-21;1-5(2,3)7-4-6/h1-9,20-21,23,32-33H,10-19H2;4H,1-3H3
InChIKeyQIWVFZXSSINOCD-UHFFFAOYSA-N
XLogP4.81
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.86
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The IUPAC name of 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) is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate.
What is the SMILES notation for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The canonical SMILES for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate is CC(C)(C)OC=O.O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
The InChIKey is QIWVFZXSSINOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O5S2.C5H10O2/c29-28(30,31)26-9-8-25(41(38,39)24-6-2-1-3-7-24)20-22(26)5-4-18-40(36,37)33-23-12-16-34(17-13-23)27(35)19-21-10-14-32-15-11-21;1-5(2,3)7-4-6/h1-9,20-21,23,32-33H,10-19H2;4H,1-3H3.
What are the key properties of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate?
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate has a molecular weight of 715.86 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]prop-2-ene-1-sulfonamide;tert-butyl formate is sourced from PubChem (CID 174546206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).