5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride

C16H21ClN2O3S — CID 168712798

IUPAC5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C16H21ClN2O3S/c17-23(21,22)15-10-16(20)19(12-15)14-6-4-13(5-7-14)11-18-8-2-1-3-9-18/h4-7,15H,1-3,8-12H2
InChIKeyFWPNPJXMBCIOJX-UHFFFAOYSA-N
MW356.88 g/mol
LogP2.35
Rot. Bonds4

About 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168712798) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
PubChem CID168712798
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C16H21ClN2O3S/c17-23(21,22)15-10-16(20)19(12-15)14-6-4-13(5-7-14)11-18-8-2-1-3-9-18/h4-7,15H,1-3,8-12H2
InChIKeyFWPNPJXMBCIOJX-UHFFFAOYSA-N
XLogP2.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712479
5-oxo-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719381
1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712027
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
[2-methyl-1-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]propan-2-yl] carbamate
CID 175314432
[1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674395
5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-sulfonyl chloride
CID 168711179
[5-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683137
5-oxo-1-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-sulfonyl chloride
CID 168712750

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride (CID 168712798) is 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is FWPNPJXMBCIOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c17-23(21,22)15-10-16(20)19(12-15)14-6-4-13(5-7-14)11-18-8-2-1-3-9-18/h4-7,15H,1-3,8-12H2.
What are the key properties of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride has a molecular weight of 356.88 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).