1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide

C19H29N3O4S — CID 108572293

IUPAC1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)c1
InChIInChI=1S/C19H29N3O4S/c1-13-6-7-14(2)16(10-13)27(25,26)21-9-8-20-18(24)15-11-17(23)22(12-15)19(3,4)5/h6-7,10,15,21H,8-9,11-12H2,1-5H3,(H,20,24)
InChIKeyCKESTEGCCKYKOV-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.34
Rot. Bonds6

About 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108572293) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108572293
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)c1
InChIInChI=1S/C19H29N3O4S/c1-13-6-7-14(2)16(10-13)27(25,26)21-9-8-20-18(24)15-11-17(23)22(12-15)19(3,4)5/h6-7,10,15,21H,8-9,11-12H2,1-5H3,(H,20,24)
InChIKeyCKESTEGCCKYKOV-UHFFFAOYSA-N
XLogP1.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55617125
1-tert-butyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081100
(3R)-1-tert-butyl-N-[4-methyl-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92613386
(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
1-tert-butyl-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 128645425
1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538746
N-(2,5-dimethylphenyl)sulfonyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 47052058
1-tert-butyl-N-[2-(4-fluorophenyl)sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 46978089
1-tert-butyl-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18885871
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 108572335

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108572293) is 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)c1.
What is the InChIKey of 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CKESTEGCCKYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-13-6-7-14(2)16(10-13)27(25,26)21-9-8-20-18(24)15-11-17(23)22(12-15)19(3,4)5/h6-7,10,15,21H,8-9,11-12H2,1-5H3,(H,20,24).
What are the key properties of 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108572293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).