N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C28H37N3O5S — CID 89238563

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1(C)C
InChIInChI=1S/C28H37N3O5S/c1-7-24(32)30-26-27(2,3)18-31(19-28(26,4)5)37(34,35)23-14-10-21(11-15-23)25(33)29-17-16-20-8-12-22(36-6)13-9-20/h7-15,26H,1,16-19H2,2-6H3,(H,29,33)(H,30,32)
InChIKeyNULWBPXENYONAT-UHFFFAOYSA-N
MW527.69 g/mol
LogP3.40
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89238563) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89238563
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1(C)C
InChIInChI=1S/C28H37N3O5S/c1-7-24(32)30-26-27(2,3)18-31(19-28(26,4)5)37(34,35)23-14-10-21(11-15-23)25(33)29-17-16-20-8-12-22(36-6)13-9-20/h7-15,26H,1,16-19H2,2-6H3,(H,29,33)(H,30,32)
InChIKeyNULWBPXENYONAT-UHFFFAOYSA-N
XLogP3.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237992
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89237797
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236862
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89239316
N-[2-(4-chlorophenyl)ethyl]-4-[2,2,6,6-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236085
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89238920
N-[2-(4-ethylsulfonylphenyl)ethyl]-4-methoxybenzamide
CID 110790705
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89238563) is N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1(C)C.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is NULWBPXENYONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-7-24(32)30-26-27(2,3)18-31(19-28(26,4)5)37(34,35)23-14-10-21(11-15-23)25(33)29-17-16-20-8-12-22(36-6)13-9-20/h7-15,26H,1,16-19H2,2-6H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 527.69 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89238563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).