N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C32H26ClF3N2O5S2 — CID 70819055

About N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 70819055) has the molecular formula C32H26ClF3N2O5S2 and a molecular weight of 675.15 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 70819055
• Molecular Formula: C32H26ClF3N2O5S2
• Molecular Weight: 675.15 g/mol
• Exact Mass: 674.09
• IUPAC Name: N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: C[C@@](O)(c1ccnc(-c2cccc3cc(C(NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4Cl)sc23)c1)C(F)(F)F
• InChI: InChI=1S/C32H26ClF3N2O5S2/c1-31(39,32(34,35)36)20-12-13-37-25(17-20)23-8-4-6-19-16-28(44-30(19)23)29(22-7-2-3-9-24(22)33)38-45(40,41)21-10-11-26-27(18-21)43-15-5-14-42-26/h2-4,6-13,16-18,29,38-39H,5,14-15H2,1H3/t29?,31-/m1/s1
• InChIKey: MXKVJRBQXZWDLX-ZGVDRVBQSA-N
• XLogP: 7.62
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.15
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 70819055) is N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@@](O)(c1ccnc(-c2cccc3cc(C(NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4Cl)sc23)c1)C(F)(F)F.

What is the InChIKey of N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is MXKVJRBQXZWDLX-ZGVDRVBQSA-N. The full InChI is InChI=1S/C32H26ClF3N2O5S2/c1-31(39,32(34,35)36)20-12-13-37-25(17-20)23-8-4-6-19-16-28(44-30(19)23)29(22-7-2-3-9-24(22)33)38-45(40,41)21-10-11-26-27(18-21)43-15-5-14-42-26/h2-4,6-13,16-18,29,38-39H,5,14-15H2,1H3/t29?,31-/m1/s1.

What are the key properties of N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 675.15 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 70819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).