3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium

C28H29Cl2F2N3O9S2 — CID 86679423

About 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium (PubChem CID 86679423) has the molecular formula C28H29Cl2F2N3O9S2 and a molecular weight of 724.59 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 86679423
• Molecular Formula: C28H29Cl2F2N3O9S2
• Molecular Weight: 724.59 g/mol
• Exact Mass: 723.07
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium
• SMILES: CS(=O)(=O)CN(c1ccc(CNC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1)S(=O)O
• InChI: InChI=1S/C28H29Cl2F2N3O9S2/c1-46(40,41)16-35(45(38)39)20-7-4-17(5-8-20)12-33-28(36)44-25(11-21-22(29)13-34(37)14-23(21)30)19-6-9-24(43-27(31)32)26(10-19)42-15-18-2-3-18/h4-10,13-14,18,25,27H,2-3,11-12,15-16H2,1H3,(H,33,36)(H,38,39)/t25-/m0/s1
• InChIKey: HQBBXKUSICUWHA-VWLOTQADSA-N
• XLogP: 5.17
• TPSA: 158.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium (CID 86679423) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium is CS(=O)(=O)CN(c1ccc(CNC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1)S(=O)O.

What is the InChIKey of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium?

The InChIKey is HQBBXKUSICUWHA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O9S2/c1-46(40,41)16-35(45(38)39)20-7-4-17(5-8-20)12-33-28(36)44-25(11-21-22(29)13-34(37)14-23(21)30)19-6-9-24(43-27(31)32)26(10-19)42-15-18-2-3-18/h4-10,13-14,18,25,27H,2-3,11-12,15-16H2,1H3,(H,33,36)(H,38,39)/t25-/m0/s1.

What are the key properties of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium?

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 724.59 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[4-[methylsulfonylmethyl(sulfino)amino]phenyl]methylcarbamoyloxy]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 86679423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).