1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

C15H21ClN2O3S — CID 168711199

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCCN(CCN1CC(S(=O)(=O)Cl)CC1=O)c1cccc(C)c1
InChIInChI=1S/C15H21ClN2O3S/c1-3-17(13-6-4-5-12(2)9-13)7-8-18-11-14(10-15(18)19)22(16,20)21/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyHJFKAXPMZRANOY-UHFFFAOYSA-N
MW344.86 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711199) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711199
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCCN(CCN1CC(S(=O)(=O)Cl)CC1=O)c1cccc(C)c1
InChIInChI=1S/C15H21ClN2O3S/c1-3-17(13-6-4-5-12(2)9-13)7-8-18-11-14(10-15(18)19)22(16,20)21/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyHJFKAXPMZRANOY-UHFFFAOYSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one
CID 168507123
1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711332
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711841
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
1-(2-methoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711430
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
2-[(N-ethyl-3-methylanilino)methyl]cyclohexan-1-one
CID 62614567
1-[2-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712116
1-(3-methoxypropyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711428
1-[4-(diethylamino)phenyl]-N-ethyl-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189808
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711199) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is CCN(CCN1CC(S(=O)(=O)Cl)CC1=O)c1cccc(C)c1.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is HJFKAXPMZRANOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-3-17(13-6-4-5-12(2)9-13)7-8-18-11-14(10-15(18)19)22(16,20)21/h4-6,9,14H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 344.86 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).