4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride

C15H20ClNO3S — CID 65397426

IUPAC4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1(C)CCCN1C(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-15(2)10-3-11-17(15)14(18)9-6-12-4-7-13(8-5-12)21(16,19)20/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyYFEIGFLHVFYEER-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.95
Rot. Bonds4

About 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride

4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride (PubChem CID 65397426) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
PubChem CID65397426
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1(C)CCCN1C(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-15(2)10-3-11-17(15)14(18)9-6-12-4-7-13(8-5-12)21(16,19)20/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyYFEIGFLHVFYEER-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 63215148
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612
3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 63217868
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
(2S)-1-[3-(4-fluorophenyl)propanoyl]-N,2-dimethylpyrrolidine-2-carboxamide
CID 95808703
1-[2-methyl-2-(methylaminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 115270676
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
3-(3,4-dichlorophenyl)-1-(3,3-dimethylmorpholin-4-yl)propan-1-one
CID 110304613
1-(2,2-dimethylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 65460937
1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
CID 115276092
4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride
CID 65398555

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride (CID 65397426) is 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride is CC1(C)CCCN1C(=O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The InChIKey is YFEIGFLHVFYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-15(2)10-3-11-17(15)14(18)9-6-12-4-7-13(8-5-12)21(16,19)20/h4-5,7-8H,3,6,9-11H2,1-2H3.
What are the key properties of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride has a molecular weight of 329.85 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride is sourced from PubChem (CID 65397426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).