5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride

C16H21ClN2O3S — CID 168712710

IUPAC5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccccc1CN1CCCCC1
InChIInChI=1S/C16H21ClN2O3S/c17-23(21,22)14-10-16(20)19(12-14)15-7-3-2-6-13(15)11-18-8-4-1-5-9-18/h2-3,6-7,14H,1,4-5,8-12H2
InChIKeyNQPBEWVFWYBBOP-UHFFFAOYSA-N
MW356.88 g/mol
LogP2.35
Rot. Bonds4

About 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168712710) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
PubChem CID168712710
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccccc1CN1CCCCC1
InChIInChI=1S/C16H21ClN2O3S/c17-23(21,22)14-10-16(20)19(12-14)15-7-3-2-6-13(15)11-18-8-4-1-5-9-18/h2-3,6-7,14H,1,4-5,8-12H2
InChIKeyNQPBEWVFWYBBOP-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-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719152
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
4-hydroxy-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703708
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712798
1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719153
1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712705
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712027
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712596

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride (CID 168712710) is 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ccccc1CN1CCCCC1.
What is the InChIKey of 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is NQPBEWVFWYBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c17-23(21,22)14-10-16(20)19(12-14)15-7-3-2-6-13(15)11-18-8-4-1-5-9-18/h2-3,6-7,14H,1,4-5,8-12H2.
What are the key properties of 5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[2-(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-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).