4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide

C24H26F3N3O4S — CID 71453046

IUPAC4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H26F3N3O4S/c1-2-22(31)29-20-12-15-30(16-13-20)35(33,34)21-9-5-18(6-10-21)23(32)28-14-11-17-3-7-19(8-4-17)24(25,26)27/h2-10,20H,1,11-16H2,(H,28,32)(H,29,31)
InChIKeyLNONYODXMPJCHD-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.13
Rot. Bonds8

About 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide

4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 71453046) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID71453046
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H26F3N3O4S/c1-2-22(31)29-20-12-15-30(16-13-20)35(33,34)21-9-5-18(6-10-21)23(32)28-14-11-17-3-7-19(8-4-17)24(25,26)27/h2-10,20H,1,11-16H2,(H,28,32)(H,29,31)
InChIKeyLNONYODXMPJCHD-UHFFFAOYSA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4288
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4290
N-benzyl-4-sulfamoylbenzamide
CID 4347
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 445770
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide
CID 446240
N-(2,3-Difluoro-benzyl)-4-sulfamoyl-benzamide
CID 1700
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide
CID 446238
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide
CID 446239
4-(Aminosulfonyl)-N-((2,4,6-Trifluorophenyl)Methyl)-Benzamide
CID 446241
4-(Aminosulfonyl)-N-((3,4,5-Trifluorophenyl)Methyl)-Benzamide
CID 446242

Frequently Asked Questions

What is the IUPAC name of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 71453046) is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is LNONYODXMPJCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-2-22(31)29-20-12-15-30(16-13-20)35(33,34)21-9-5-18(6-10-21)23(32)28-14-11-17-3-7-19(8-4-17)24(25,26)27/h2-10,20H,1,11-16H2,(H,28,32)(H,29,31).
What are the key properties of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 509.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 71453046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).