5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride

C16H12ClN3O3S — CID 168712719

IUPAC5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1cc2cccnc2c2ncccc12
InChIInChI=1S/C16H12ClN3O3S/c17-24(22,23)11-8-14(21)20(9-11)13-7-10-3-1-5-18-15(10)16-12(13)4-2-6-19-16/h1-7,11H,8-9H2
InChIKeyKXOKHQMMLLWRNW-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.46
Rot. Bonds2

About 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride

5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride (PubChem CID 168712719) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride
PubChem CID168712719
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1cc2cccnc2c2ncccc12
InChIInChI=1S/C16H12ClN3O3S/c17-24(22,23)11-8-14(21)20(9-11)13-7-10-3-1-5-18-15(10)16-12(13)4-2-6-19-16/h1-7,11H,8-9H2
InChIKeyKXOKHQMMLLWRNW-UHFFFAOYSA-N
XLogP2.46
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-1-(1,10-phenanthrolin-5-yl)pyrrolidin-2-one
CID 168661050
1-(1,7-naphthyridin-8-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712978
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
4-(azidomethyl)-1-(1,10-phenanthrolin-5-yl)pyrrolidin-2-one
CID 168658182
1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712977
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711290
4-chloro-1-quinolin-8-ylpyrrolidin-2-one
CID 168689599
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
5-oxo-1-(quinolin-7-ylmethyl)pyrrolidine-3-sulfonyl chloride
CID 168712210
1-(1-methylindazol-7-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711997

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride (CID 168712719) is 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride?
The InChIKey is KXOKHQMMLLWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-24(22,23)11-8-14(21)20(9-11)13-7-10-3-1-5-18-15(10)16-12(13)4-2-6-19-16/h1-7,11H,8-9H2.
What are the key properties of 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride?
5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride has a molecular weight of 361.81 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).