1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

C22H33N3O4S — CID 6497373

IUPAC1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H33N3O4S/c1-5-18-8-6-7-13-25(18)30(28,29)19-11-9-17(10-12-19)23-21(27)16-14-20(26)24(15-16)22(2,3)4/h9-12,16,18H,5-8,13-15H2,1-4H3,(H,23,27)
InChIKeyNFSOMWOGFDNJIE-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.23
Rot. Bonds5

About 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 6497373) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID6497373
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H33N3O4S/c1-5-18-8-6-7-13-25(18)30(28,29)19-11-9-17(10-12-19)23-21(27)16-14-20(26)24(15-16)22(2,3)4/h9-12,16,18H,5-8,13-15H2,1-4H3,(H,23,27)
InChIKeyNFSOMWOGFDNJIE-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082673
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080793
1-(3-chloro-4-methylphenyl)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17080992
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 7438332
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
ethyl 2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylanilino]-2-oxoacetate
CID 7369009
2-ethyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]butanamide
CID 4590168
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-methylbutanamide
CID 17256766
(2R)-2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 92660341
(3S)-N-(4-bromophenyl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352311

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 6497373) is 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1.
What is the InChIKey of 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NFSOMWOGFDNJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-5-18-8-6-7-13-25(18)30(28,29)19-11-9-17(10-12-19)23-21(27)16-14-20(26)24(15-16)22(2,3)4/h9-12,16,18H,5-8,13-15H2,1-4H3,(H,23,27).
What are the key properties of 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6497373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).