[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium

C16H23ClN3O5S+ — CID 9222232

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9222232) has the molecular formula C16H23ClN3O5S+ and a molecular weight of 404.90 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
• PubChem CID: 9222232
• Molecular Formula: C16H23ClN3O5S+
• Molecular Weight: 404.90 g/mol
• Exact Mass: 404.10
• IUPAC Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
• SMILES: COc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22ClN3O5S/c1-20(8-15(21)18-12-5-6-26(23,24)10-12)9-16(22)19-13-7-11(17)3-4-14(13)25-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,21)(H,19,22)/p+1/t12-/m0/s1
• InChIKey: BUEVQJOLFYLPCK-LBPRGKRZSA-O
• XLogP: -0.89
• TPSA: 106.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.90
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium?

The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium (CID 9222232) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium.

What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium?

The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium is COc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium?

The InChIKey is BUEVQJOLFYLPCK-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H22ClN3O5S/c1-20(8-15(21)18-12-5-6-26(23,24)10-12)9-16(22)19-13-7-11(17)3-4-14(13)25-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,21)(H,19,22)/p+1/t12-/m0/s1.

What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium?

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 404.90 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9222232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).