2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

C17H27ClN2O3S2 — CID 119511529

IUPAC2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCC1CCCN1.Cl
InChIInChI=1S/C17H26N2O3S2.ClH/c1-3-11-24(21,22)16-9-5-4-8-15(16)23-13(2)17(20)19-12-14-7-6-10-18-14;/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3,(H,19,20);1H
InChIKeyPKEDCWRHMUJTKR-UHFFFAOYSA-N
MW407.00 g/mol
LogP2.64
Rot. Bonds8

About 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (PubChem CID 119511529) has the molecular formula C17H27ClN2O3S2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
PubChem CID119511529
Molecular FormulaC17H27ClN2O3S2
Molecular Weight407.00 g/mol
Exact Mass406.12
IUPAC Name2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCC1CCCN1.Cl
InChIInChI=1S/C17H26N2O3S2.ClH/c1-3-11-24(21,22)16-9-5-4-8-15(16)23-13(2)17(20)19-12-14-7-6-10-18-14;/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3,(H,19,20);1H
InChIKeyPKEDCWRHMUJTKR-UHFFFAOYSA-N
XLogP2.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (CID 119511529) is 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is CCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCC1CCCN1.Cl.
What is the InChIKey of 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is PKEDCWRHMUJTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2.ClH/c1-3-11-24(21,22)16-9-5-4-8-15(16)23-13(2)17(20)19-12-14-7-6-10-18-14;/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119511529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).