1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

C13H17ClN2O3S — CID 168711318

IUPAC1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCN(C)Cc1cccc(N2CC(S(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-15(2)8-10-4-3-5-11(6-10)16-9-12(7-13(16)17)20(14,18)19/h3-6,12H,7-9H2,1-2H3
InChIKeyBHSCVSODGCAMOL-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.42
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711318) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711318
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCN(C)Cc1cccc(N2CC(S(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-15(2)8-10-4-3-5-11(6-10)16-9-12(7-13(16)17)20(14,18)19/h3-6,12H,7-9H2,1-2H3
InChIKeyBHSCVSODGCAMOL-UHFFFAOYSA-N
XLogP1.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-imidazol-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712813
1-(3-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712858
1-(3-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712434
5-oxo-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719381
1-(3-chloro-4-propoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711181
5-oxo-1-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-sulfonyl chloride
CID 168712750
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(3-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711852
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712798
1-[4-(diethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711191
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711318) is 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is CN(C)Cc1cccc(N2CC(S(=O)(=O)Cl)CC2=O)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is BHSCVSODGCAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-15(2)8-10-4-3-5-11(6-10)16-9-12(7-13(16)17)20(14,18)19/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 316.81 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).