N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide

C28H40N4O5S — CID 89237160

IUPACN-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C1(C)C
InChIInChI=1S/C28H40N4O5S/c1-6-24(33)29-23-19-27(2,3)32(28(23,4)5)38(36,37)22-11-9-20(10-12-22)25(34)31-17-13-21(14-18-31)26(35)30-15-7-8-16-30/h6,9-12,21,23H,1,7-8,13-19H2,2-5H3,(H,29,33)
InChIKeyIENUVEJPLFEYAN-UHFFFAOYSA-N
MW544.72 g/mol
LogP2.78
Rot. Bonds6

About N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide

N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 89237160) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
PubChem CID89237160
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC NameN-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C1(C)C
InChIInChI=1S/C28H40N4O5S/c1-6-24(33)29-23-19-27(2,3)32(28(23,4)5)38(36,37)22-11-9-20(10-12-22)25(34)31-17-13-21(14-18-31)26(35)30-15-7-8-16-30/h6,9-12,21,23H,1,7-8,13-19H2,2-5H3,(H,29,33)
InChIKeyIENUVEJPLFEYAN-UHFFFAOYSA-N
XLogP2.78
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236618
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767085
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547

Frequently Asked Questions

What is the IUPAC name of N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide (CID 89237160) is N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C1(C)C.
What is the InChIKey of N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is IENUVEJPLFEYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-6-24(33)29-23-19-27(2,3)32(28(23,4)5)38(36,37)22-11-9-20(10-12-22)25(34)31-17-13-21(14-18-31)26(35)30-15-7-8-16-30/h6,9-12,21,23H,1,7-8,13-19H2,2-5H3,(H,29,33).
What are the key properties of N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 544.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89237160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).