[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate

C29H29Cl2F2N2O7S+ — CID 140603733

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate (PubChem CID 140603733) has the molecular formula C29H29Cl2F2N2O7S+ and a molecular weight of 658.53 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
• PubChem CID: 140603733
• Molecular Formula: C29H29Cl2F2N2O7S+
• Molecular Weight: 658.53 g/mol
• Exact Mass: 657.10
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(S(=O)(=O)c2ccccc2)CCO1
• InChI: InChI=1S/C29H28Cl2F2N2O7S/c30-22-14-34-15-23(31)21(22)13-25(19-8-9-24(42-29(32)33)26(12-19)40-17-18-6-7-18)41-28(36)27-16-35(10-11-39-27)43(37,38)20-4-2-1-3-5-20/h1-5,8-9,12,14-15,18,25,27,29H,6-7,10-11,13,16-17H2/p+1/t25-,27?/m0/s1
• InChIKey: YZILOCFOQCORPI-PVCWFJFTSA-O
• XLogP: 5.11
• TPSA: 105.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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] 4-(benzenesulfonyl)morpholine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate (CID 140603733) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(S(=O)(=O)c2ccccc2)CCO1.

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

The InChIKey is YZILOCFOQCORPI-PVCWFJFTSA-O. The full InChI is InChI=1S/C29H28Cl2F2N2O7S/c30-22-14-34-15-23(31)21(22)13-25(19-8-9-24(42-29(32)33)26(12-19)40-17-18-6-7-18)41-28(36)27-16-35(10-11-39-27)43(37,38)20-4-2-1-3-5-20/h1-5,8-9,12,14-15,18,25,27,29H,6-7,10-11,13,16-17H2/p+1/t25-,27?/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate has a molecular weight of 658.53 g/mol, XLogP of 5.11, 12 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-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate is sourced from PubChem (CID 140603733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).