[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C16H23ClN2O3S — CID 168672929

IUPAC[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCN(CCCCN1CC(CS(=O)(=O)Cl)CC1=O)c1ccccc1
InChIInChI=1S/C16H23ClN2O3S/c1-18(15-7-3-2-4-8-15)9-5-6-10-19-12-14(11-16(19)20)13-23(17,21)22/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyQTAVGYLUQVDWJD-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.32
Rot. Bonds8

About [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672929) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672929
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCN(CCCCN1CC(CS(=O)(=O)Cl)CC1=O)c1ccccc1
InChIInChI=1S/C16H23ClN2O3S/c1-18(15-7-3-2-4-8-15)9-5-6-10-19-12-14(11-16(19)20)13-23(17,21)22/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyQTAVGYLUQVDWJD-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.32
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-oxopyrrolidine-3-sulfonyl chloride
CID 168711332
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
CID 168693255
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673657
[1-[2-(dipropylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672770
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
[1-(2-imidazo[1,2-a]pyridin-3-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673717
[5-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673651
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672934
[5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673730

Frequently Asked Questions

What is the IUPAC name of [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672929) is [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CN(CCCCN1CC(CS(=O)(=O)Cl)CC1=O)c1ccccc1.
What is the InChIKey of [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is QTAVGYLUQVDWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-18(15-7-3-2-4-8-15)9-5-6-10-19-12-14(11-16(19)20)13-23(17,21)22/h2-4,7-8,14H,5-6,9-13H2,1H3.
What are the key properties of [1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 358.89 g/mol, XLogP of 2.32, 8 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-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).