[(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate

C29H30Cl2N2O7S — CID 71092511

About [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate (PubChem CID 71092511) has the molecular formula C29H30Cl2N2O7S and a molecular weight of 621.54 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
• PubChem CID: 71092511
• Molecular Formula: C29H30Cl2N2O7S
• Molecular Weight: 621.54 g/mol
• Exact Mass: 620.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1OCC1CC1
• InChI: InChI=1S/C29H30Cl2N2O7S/c1-38-26-12-11-20(14-28(26)39-18-19-9-10-19)27(15-22-23(30)16-32(35)17-24(22)31)40-29(34)25-8-5-13-33(25)41(36,37)21-6-3-2-4-7-21/h2-4,6-7,11-12,14,16-17,19,25,27H,5,8-10,13,15,18H2,1H3/t25?,27-/m0/s1
• InChIKey: ATFNKUOTYRXWKU-GPNIZQGCSA-N
• XLogP: 5.10
• TPSA: 109.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate (CID 71092511) is [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1OCC1CC1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?

The InChIKey is ATFNKUOTYRXWKU-GPNIZQGCSA-N. The full InChI is InChI=1S/C29H30Cl2N2O7S/c1-38-26-12-11-20(14-28(26)39-18-19-9-10-19)27(15-22-23(30)16-32(35)17-24(22)31)40-29(34)25-8-5-13-33(25)41(36,37)21-6-3-2-4-7-21/h2-4,6-7,11-12,14,16-17,19,25,27H,5,8-10,13,15,18H2,1H3/t25?,27-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 621.54 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71092511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).