N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C18H25N3O4S — CID 166410994

IUPACN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H25N3O4S/c1-4-17(22)21-11-5-6-15(21)18(23)19-9-10-20-26(24,25)16-12-13(2)7-8-14(16)3/h4,7-8,12,15,20H,1,5-6,9-11H2,2-3H3,(H,19,23)
InChIKeyQRESUKFFKMIMIQ-UHFFFAOYSA-N
MW379.48 g/mol
LogP0.87
Rot. Bonds7

About N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 166410994) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID166410994
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H25N3O4S/c1-4-17(22)21-11-5-6-15(21)18(23)19-9-10-20-26(24,25)16-12-13(2)7-8-14(16)3/h4,7-8,12,15,20H,1,5-6,9-11H2,2-3H3,(H,19,23)
InChIKeyQRESUKFFKMIMIQ-UHFFFAOYSA-N
XLogP0.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55965272
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51113538
1-tert-butyl-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572293
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
N-cyclopropyl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830884
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 32996503
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
N-[3-(3-fluorophenoxy)propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410978
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 166410994) is N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is QRESUKFFKMIMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-4-17(22)21-11-5-6-15(21)18(23)19-9-10-20-26(24,25)16-12-13(2)7-8-14(16)3/h4,7-8,12,15,20H,1,5-6,9-11H2,2-3H3,(H,19,23).
What are the key properties of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166410994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).