(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

C20H23N3O5S2 — CID 40795762

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 40795762) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
• PubChem CID: 40795762
• Molecular Formula: C20H23N3O5S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.11
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
• SMILES: C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5S2/c1-14(20(24)22-11-15-4-6-17-18(10-15)28-13-27-17)29-19-7-5-16(12-21-19)30(25,26)23-8-2-3-9-23/h4-7,10,12,14H,2-3,8-9,11,13H2,1H3,(H,22,24)/t14-/m0/s1
• InChIKey: REEIXGUUDCWEFY-AWEZNQCLSA-N
• XLogP: 2.39
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (CID 40795762) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?

The InChIKey is REEIXGUUDCWEFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-14(20(24)22-11-15-4-6-17-18(10-15)28-13-27-17)29-19-7-5-16(12-21-19)30(25,26)23-8-2-3-9-23/h4-7,10,12,14H,2-3,8-9,11,13H2,1H3,(H,22,24)/t14-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 449.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 40795762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).