N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

C35H40ClF2N3O5S — CID 146201699

About N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (PubChem CID 146201699) has the molecular formula C35H40ClF2N3O5S and a molecular weight of 688.24 g/mol. Its IUPAC name is N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
• PubChem CID: 146201699
• Molecular Formula: C35H40ClF2N3O5S
• Molecular Weight: 688.24 g/mol
• Exact Mass: 687.23
• IUPAC Name: N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
• SMILES: COc1cc(C(F)(F)[C@@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(=O)N2C[C@H]3CNC[C@H]3C2)ccc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C35H40ClF2N3O5S/c1-45-32-17-27(9-16-31(32)24-7-10-28(36)11-8-24)35(37,38)33(34(42)41-20-25-18-39-19-26(25)21-41)40-47(43,44)30-14-12-29(13-15-30)46-22-23-5-3-2-4-6-23/h7-17,23,25-26,33,39-40H,2-6,18-22H2,1H3/t25-,26+,33-/m0/s1
• InChIKey: KJXGHNWAUCHRPI-REYAJUCUSA-N
• XLogP: 6.09
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.24
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?

The IUPAC name of N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (CID 146201699) is N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.

What is the SMILES notation for N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?

The canonical SMILES for N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is COc1cc(C(F)(F)[C@@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(=O)N2C[C@H]3CNC[C@H]3C2)ccc1-c1ccc(Cl)cc1.

What is the InChIKey of N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?

The InChIKey is KJXGHNWAUCHRPI-REYAJUCUSA-N. The full InChI is InChI=1S/C35H40ClF2N3O5S/c1-45-32-17-27(9-16-31(32)24-7-10-28(36)11-8-24)35(37,38)33(34(42)41-20-25-18-39-19-26(25)21-41)40-47(43,44)30-14-12-29(13-15-30)46-22-23-5-3-2-4-6-23/h7-17,23,25-26,33,39-40H,2-6,18-22H2,1H3/t25-,26+,33-/m0/s1.

What are the key properties of N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?

N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide has a molecular weight of 688.24 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is sourced from PubChem (CID 146201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).