(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C15H19ClN2OS — CID 107029368

IUPAC(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19ClN2OS/c16-14-4-3-12(20)9-13(14)15(19)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11,20H,1-2,5-8,10H2
InChIKeyHAOXAGGQXHYPDL-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.94
Rot. Bonds2

About (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 107029368) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID107029368
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19ClN2OS/c16-14-4-3-12(20)9-13(14)15(19)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11,20H,1-2,5-8,10H2
InChIKeyHAOXAGGQXHYPDL-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
(4-amino-2-chlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168035
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(5-amino-2,3-dichlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107185109
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 114923470
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 107029368) is (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc(S)ccc1Cl)N1CCC(N2CCCC2)C1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is HAOXAGGQXHYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-14-4-3-12(20)9-13(14)15(19)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11,20H,1-2,5-8,10H2.
What are the key properties of (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 310.85 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107029368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).