N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C16H25N3O3S — CID 51240484

IUPACN-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O3S/c1-4-18(5-2)14-10-8-13(9-11-14)17-16(20)15-7-6-12-19(15)23(3,21)22/h8-11,15H,4-7,12H2,1-3H3,(H,17,20)
InChIKeyWESVVGQTYXRMLI-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.90
Rot. Bonds6

About N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 51240484) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID51240484
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O3S/c1-4-18(5-2)14-10-8-13(9-11-14)17-16(20)15-7-6-12-19(15)23(3,21)22/h8-11,15H,4-7,12H2,1-3H3,(H,17,20)
InChIKeyWESVVGQTYXRMLI-UHFFFAOYSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
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N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
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N-[4-(diethylamino)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
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CID 55429567
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 46419731
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
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CID 43033680

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 51240484) is N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CCN(CC)c1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is WESVVGQTYXRMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-4-18(5-2)14-10-8-13(9-11-14)17-16(20)15-7-6-12-19(15)23(3,21)22/h8-11,15H,4-7,12H2,1-3H3,(H,17,20).
What are the key properties of N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51240484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).