[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate

C28H29Cl2F2N2O6S+ — CID 140642069

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate (PubChem CID 140642069) has the molecular formula C28H29Cl2F2N2O6S+ and a molecular weight of 630.52 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate
• PubChem CID: 140642069
• Molecular Formula: C28H29Cl2F2N2O6S+
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate
• SMILES: C[C@H](C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)N(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H28Cl2F2N2O6S/c1-17(34(2)41(36,37)20-6-4-3-5-7-20)27(35)39-25(13-21-22(29)14-33-15-23(21)30)19-10-11-24(40-28(31)32)26(12-19)38-16-18-8-9-18/h3-7,10-12,14-15,17-18,25,28H,8-9,13,16H2,1-2H3/p+1/t17-,25+/m1/s1
• InChIKey: PNPBRLQFVZHAEW-NSYGIPOTSA-O
• XLogP: 5.73
• TPSA: 96.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate (CID 140642069) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate is C[C@H](C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)N(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate?

The InChIKey is PNPBRLQFVZHAEW-NSYGIPOTSA-O. The full InChI is InChI=1S/C28H28Cl2F2N2O6S/c1-17(34(2)41(36,37)20-6-4-3-5-7-20)27(35)39-25(13-21-22(29)14-33-15-23(21)30)19-10-11-24(40-28(31)32)26(12-19)38-16-18-8-9-18/h3-7,10-12,14-15,17-18,25,28H,8-9,13,16H2,1-2H3/p+1/t17-,25+/m1/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate has a molecular weight of 630.52 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate is sourced from PubChem (CID 140642069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).