(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide

C13H19ClN4O3S — CID 31872788

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19ClN4O3S/c1-10(13(19)16-12-4-3-11(14)9-15-12)17-5-7-18(8-6-17)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,19)/t10-/m0/s1
InChIKeyUOHBDXXJJSFCJT-JTQLQIEISA-N
MW346.84 g/mol
LogP0.64
Rot. Bonds4

About (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide

(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide (PubChem CID 31872788) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide
PubChem CID31872788
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19ClN4O3S/c1-10(13(19)16-12-4-3-11(14)9-15-12)17-5-7-18(8-6-17)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,19)/t10-/m0/s1
InChIKeyUOHBDXXJJSFCJT-JTQLQIEISA-N
XLogP0.64
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-N-(5-chloro-2-pyridinyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide (CID 31872788) is (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is UOHBDXXJJSFCJT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c1-10(13(19)16-12-4-3-11(14)9-15-12)17-5-7-18(8-6-17)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 346.84 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 31872788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).