N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate

C27H33F3N2O7S2 — CID 174546155

IUPACN-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(NS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C1CCNCC1
InChIInChI=1S/C22H23F3N2O5S2.C5H10O2/c23-22(24,25)20-9-8-19(34(31,32)18-6-2-1-3-7-18)15-17(20)5-4-14-33(29,30)27-21(28)16-10-12-26-13-11-16;1-5(2,3)7-4-6/h1-9,15-16,26H,10-14H2,(H,27,28);4H,1-3H3
InChIKeyYRABPJKJSQZORT-UHFFFAOYSA-N
MW618.70 g/mol
LogP3.95
Rot. Bonds8

About N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate

N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate (PubChem CID 174546155) has the molecular formula C27H33F3N2O7S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate.

Molecular Properties

Compound NameN-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate
PubChem CID174546155
Molecular FormulaC27H33F3N2O7S2
Molecular Weight618.70 g/mol
Exact Mass618.17
IUPAC NameN-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(NS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C1CCNCC1
InChIInChI=1S/C22H23F3N2O5S2.C5H10O2/c23-22(24,25)20-9-8-19(34(31,32)18-6-2-1-3-7-18)15-17(20)5-4-14-33(29,30)27-21(28)16-10-12-26-13-11-16;1-5(2,3)7-4-6/h1-9,15-16,26H,10-14H2,(H,27,28);4H,1-3H3
InChIKeyYRABPJKJSQZORT-UHFFFAOYSA-N
XLogP3.95
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.70
LogP ≤ 53.95
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 N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate?
The IUPAC name of N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate (CID 174546155) is N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate.
What is the SMILES notation for N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate?
The canonical SMILES for N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate is CC(C)(C)OC=O.O=C(NS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C1CCNCC1.
What is the InChIKey of N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate?
The InChIKey is YRABPJKJSQZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S2.C5H10O2/c23-22(24,25)20-9-8-19(34(31,32)18-6-2-1-3-7-18)15-17(20)5-4-14-33(29,30)27-21(28)16-10-12-26-13-11-16;1-5(2,3)7-4-6/h1-9,15-16,26H,10-14H2,(H,27,28);4H,1-3H3.
What are the key properties of N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate?
N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate has a molecular weight of 618.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxamide;tert-butyl formate is sourced from PubChem (CID 174546155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).