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

C15H20ClNO3S — CID 79179612

IUPAC4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1CN(C(=O)CCc2ccc(S(=O)(=O)Cl)cc2)CC1C
InChIInChI=1S/C15H20ClNO3S/c1-11-9-17(10-12(11)2)15(18)8-5-13-3-6-14(7-4-13)21(16,19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyDRTYEOLTOOBIFH-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.66
Rot. Bonds4

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

4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride (PubChem CID 79179612) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
PubChem CID79179612
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1CN(C(=O)CCc2ccc(S(=O)(=O)Cl)cc2)CC1C
InChIInChI=1S/C15H20ClNO3S/c1-11-9-17(10-12(11)2)15(18)8-5-13-3-6-14(7-4-13)21(16,19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyDRTYEOLTOOBIFH-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride
CID 65398555
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 65397426
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
CID 119101614
N-methyl-4-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]benzenesulfonamide
CID 91786157

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride (CID 79179612) is 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride is CC1CN(C(=O)CCc2ccc(S(=O)(=O)Cl)cc2)CC1C.
What is the InChIKey of 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
The InChIKey is DRTYEOLTOOBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11-9-17(10-12(11)2)15(18)8-5-13-3-6-14(7-4-13)21(16,19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride?
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride has a molecular weight of 329.85 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride is sourced from PubChem (CID 79179612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).