N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

C20H22F2N2O3S2 — CID 176849086

About N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 176849086) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 176849086
• Molecular Formula: C20H22F2N2O3S2
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.10
• IUPAC Name: N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
• SMILES: Cc1scc(-c2c(F)cccc2F)c1[C@@H]1C[C@H]1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1
• InChI: InChI=1S/C20H22F2N2O3S2/c1-11-18(15(10-28-11)19-16(21)4-3-5-17(19)22)13-8-14(13)20(25)24-7-6-12(9-24)23-29(2,26)27/h3-5,10,12-14,23H,6-9H2,1-2H3/t12-,13-,14-/m1/s1
• InChIKey: KRSMAONKXSBQGN-MGPQQGTHSA-N
• XLogP: 3.26
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (CID 176849086) is N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is Cc1scc(-c2c(F)cccc2F)c1[C@@H]1C[C@H]1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1.

What is the InChIKey of N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?

The InChIKey is KRSMAONKXSBQGN-MGPQQGTHSA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c1-11-18(15(10-28-11)19-16(21)4-3-5-17(19)22)13-8-14(13)20(25)24-7-6-12(9-24)23-29(2,26)27/h3-5,10,12-14,23H,6-9H2,1-2H3/t12-,13-,14-/m1/s1.

What are the key properties of N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?

N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176849086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).