N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide

C26H33N3O4S — CID 89237937

IUPACN-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(CC(=O)NCc3ccccc3)cc2)C1(C)C
InChIInChI=1S/C26H33N3O4S/c1-6-23(30)28-22-17-25(2,3)29(26(22,4)5)34(32,33)21-14-12-19(13-15-21)16-24(31)27-18-20-10-8-7-9-11-20/h6-15,22H,1,16-18H2,2-5H3,(H,27,31)(H,28,30)
InChIKeyFAWJUGVAJQYPNM-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.17
Rot. Bonds8

About N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide

N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 89237937) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
PubChem CID89237937
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC NameN-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(CC(=O)NCc3ccccc3)cc2)C1(C)C
InChIInChI=1S/C26H33N3O4S/c1-6-23(30)28-22-17-25(2,3)29(26(22,4)5)34(32,33)21-14-12-19(13-15-21)16-24(31)27-18-20-10-8-7-9-11-20/h6-15,22H,1,16-18H2,2-5H3,(H,27,31)(H,28,30)
InChIKeyFAWJUGVAJQYPNM-UHFFFAOYSA-N
XLogP3.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.17
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-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237048
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236618
N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89238925
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
N-[2-(4-chlorophenyl)ethyl]-4-[2,2,6,6-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236085
N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89238972
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide (CID 89237937) is N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(CC(=O)NCc3ccccc3)cc2)C1(C)C.
What is the InChIKey of N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is FAWJUGVAJQYPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-6-23(30)28-22-17-25(2,3)29(26(22,4)5)34(32,33)21-14-12-19(13-15-21)16-24(31)27-18-20-10-8-7-9-11-20/h6-15,22H,1,16-18H2,2-5H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 483.63 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89237937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).