4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide

C11H23ClN2O2S — CID 116815189

IUPAC4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide
SMILESCCN1CCC(CNS(=O)(=O)CCCCCl)C1
InChIInChI=1S/C11H23ClN2O2S/c1-2-14-7-5-11(10-14)9-13-17(15,16)8-4-3-6-12/h11,13H,2-10H2,1H3
InChIKeyAQVQPBNAJICFEF-UHFFFAOYSA-N
MW282.84 g/mol
LogP1.27
Rot. Bonds8

About 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide

4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide (PubChem CID 116815189) has the molecular formula C11H23ClN2O2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide
PubChem CID116815189
Molecular FormulaC11H23ClN2O2S
Molecular Weight282.84 g/mol
Exact Mass282.12
IUPAC Name4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide
SMILESCCN1CCC(CNS(=O)(=O)CCCCCl)C1
InChIInChI=1S/C11H23ClN2O2S/c1-2-14-7-5-11(10-14)9-13-17(15,16)8-4-3-6-12/h11,13H,2-10H2,1H3
InChIKeyAQVQPBNAJICFEF-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 60910513
N-[(1-ethylpiperidin-4-yl)methyl]-4-hydroxybutane-1-sulfonamide
CID 114134633
N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211909
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 43654453
N-[(1-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanesulfonamide
CID 71194517
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-(methylamino)propane-2-sulfonamide
CID 114135540
1-(3-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]methanesulfonamide
CID 60855317
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(methoxymethyl)piperidine-1-sulfonamide
CID 131950598
3-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]propane-1-sulfonamide
CID 61241657
5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61059517
6-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 64602628
4-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60860756

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide (CID 116815189) is 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide is CCN1CCC(CNS(=O)(=O)CCCCCl)C1.
What is the InChIKey of 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The InChIKey is AQVQPBNAJICFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O2S/c1-2-14-7-5-11(10-14)9-13-17(15,16)8-4-3-6-12/h11,13H,2-10H2,1H3.
What are the key properties of 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide?
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide has a molecular weight of 282.84 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 116815189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).