2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid

C29H36ClN3O4S2 — CID 145433837

About 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid

2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid (PubChem CID 145433837) has the molecular formula C29H36ClN3O4S2 and a molecular weight of 590.21 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid
• PubChem CID: 145433837
• Molecular Formula: C29H36ClN3O4S2
• Molecular Weight: 590.21 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid
• SMILES: CCc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)NCCS(=O)(=O)O)Sc2cccc(Cl)c2C)c1
• InChI: InChI=1S/C29H36ClN3O4S2/c1-5-22-20-31-15-14-25(22)23-9-6-10-24(19-23)29(3,4)33(38-27-12-7-11-26(30)21(27)2)17-8-13-28(34)32-16-18-39(35,36)37/h6-7,9-12,14-15,19-20H,5,8,13,16-18H2,1-4H3,(H,32,34)(H,35,36,37)
• InChIKey: UIDODSUVMJTJLI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.21
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid (CID 145433837) is 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid is CCc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)NCCS(=O)(=O)O)Sc2cccc(Cl)c2C)c1.

What is the InChIKey of 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid?

The InChIKey is UIDODSUVMJTJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4S2/c1-5-22-20-31-15-14-25(22)23-9-6-10-24(19-23)29(3,4)33(38-27-12-7-11-26(30)21(27)2)17-8-13-28(34)32-16-18-39(35,36)37/h6-7,9-12,14-15,19-20H,5,8,13,16-18H2,1-4H3,(H,32,34)(H,35,36,37).

What are the key properties of 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid?

2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid has a molecular weight of 590.21 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]ethanesulfonic acid is sourced from PubChem (CID 145433837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).