1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride

C15H21ClN2O3S — CID 168711332

IUPAC1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCN(CCCCN1CC(S(=O)(=O)Cl)CC1=O)c1ccccc1
InChIInChI=1S/C15H21ClN2O3S/c1-17(13-7-3-2-4-8-13)9-5-6-10-18-12-14(11-15(18)19)22(16,20)21/h2-4,7-8,14H,5-6,9-12H2,1H3
InChIKeyUZUKLJAYOJFHNB-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.07
Rot. Bonds7

About 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711332) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711332
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCN(CCCCN1CC(S(=O)(=O)Cl)CC1=O)c1ccccc1
InChIInChI=1S/C15H21ClN2O3S/c1-17(13-7-3-2-4-8-13)9-5-6-10-18-12-14(11-15(18)19)22(16,20)21/h2-4,7-8,14H,5-6,9-12H2,1H3
InChIKeyUZUKLJAYOJFHNB-UHFFFAOYSA-N
XLogP2.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672929
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
CID 168693255
5-oxo-1-pentylpyrrolidine-3-sulfonyl chloride
CID 168711163
1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711199
1-(3-methoxypropyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711428
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711540
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-sulfonyl chloride
CID 168711091
1-(2-methoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711430
1-[2-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712116
N-benzyl-1-[3-(dimethylamino)propyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113183127
(4S)-1-[3-(dimethylamino)propyl]-4-phenylpyrrolidin-2-one
CID 746436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711332) is 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride is CN(CCCCN1CC(S(=O)(=O)Cl)CC1=O)c1ccccc1.
What is the InChIKey of 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is UZUKLJAYOJFHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-17(13-7-3-2-4-8-13)9-5-6-10-18-12-14(11-15(18)19)22(16,20)21/h2-4,7-8,14H,5-6,9-12H2,1H3.
What are the key properties of 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 344.86 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).