1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

C19H25Cl2N3O4S — CID 4781243

IUPAC1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C19H25Cl2N3O4S/c20-15-4-1-5-16(18(15)21)29(27,28)24-12-7-14(8-13-24)19(26)22-9-3-11-23-10-2-6-17(23)25/h1,4-5,14H,2-3,6-13H2,(H,22,26)
InChIKeyHKIMNAGFEIPRQY-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.52
Rot. Bonds7

About 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 4781243) has the molecular formula C19H25Cl2N3O4S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID4781243
Molecular FormulaC19H25Cl2N3O4S
Molecular Weight462.40 g/mol
Exact Mass461.09
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C19H25Cl2N3O4S/c20-15-4-1-5-16(18(15)21)29(27,28)24-12-7-14(8-13-24)19(26)22-9-3-11-23-10-2-6-17(23)25/h1,4-5,14H,2-3,6-13H2,(H,22,26)
InChIKeyHKIMNAGFEIPRQY-UHFFFAOYSA-N
XLogP2.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (CID 4781243) is 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is HKIMNAGFEIPRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O4S/c20-15-4-1-5-16(18(15)21)29(27,28)24-12-7-14(8-13-24)19(26)22-9-3-11-23-10-2-6-17(23)25/h1,4-5,14H,2-3,6-13H2,(H,22,26).
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 4781243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).