[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate

C14H18ClNO4S — CID 72829703

IUPAC[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1CCl
InChIInChI=1S/C14H18ClNO4S/c1-10-3-5-13(6-4-10)21(18,19)16-8-12(7-15)14(9-16)20-11(2)17/h3-6,12,14H,7-9H2,1-2H3
InChIKeyNZNFKSHGDPJVQT-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.79
Rot. Bonds4

About [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate

[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate (PubChem CID 72829703) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
PubChem CID72829703
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1CCl
InChIInChI=1S/C14H18ClNO4S/c1-10-3-5-13(6-4-10)21(18,19)16-8-12(7-15)14(9-16)20-11(2)17/h3-6,12,14H,7-9H2,1-2H3
InChIKeyNZNFKSHGDPJVQT-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
CID 12063563
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
CID 131740001
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The IUPAC name of [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate (CID 72829703) is [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The canonical SMILES for [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate is CC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1CCl.
What is the InChIKey of [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The InChIKey is NZNFKSHGDPJVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-3-5-13(6-4-10)21(18,19)16-8-12(7-15)14(9-16)20-11(2)17/h3-6,12,14H,7-9H2,1-2H3.
What are the key properties of [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate has a molecular weight of 331.82 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 72829703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).