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

C32H27F3N2O5S2 — CID 70818933

About N-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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 70818933) has the molecular formula C32H27F3N2O5S2 and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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: 70818933
• Molecular Formula: C32H27F3N2O5S2
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.13
• IUPAC Name: N-[(R)-phenyl-[7-[4-(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: CC(O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4)sc23)c1)C(F)(F)F
• InChI: InChI=1S/C32H27F3N2O5S2/c1-31(38,32(33,34)35)22-13-14-36-25(18-22)24-10-5-9-21-17-28(43-30(21)24)29(20-7-3-2-4-8-20)37-44(39,40)23-11-12-26-27(19-23)42-16-6-15-41-26/h2-5,7-14,17-19,29,37-38H,6,15-16H2,1H3/t29-,31?/m1/s1
• InChIKey: PZTVVJWZDXFVLH-FDOABKJOSA-N
• XLogP: 6.96
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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 70818933) is N-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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 CC(O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4)sc23)c1)C(F)(F)F.

What is the InChIKey of N-[(R)-phenyl-[7-[4-(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 PZTVVJWZDXFVLH-FDOABKJOSA-N. The full InChI is InChI=1S/C32H27F3N2O5S2/c1-31(38,32(33,34)35)22-13-14-36-25(18-22)24-10-5-9-21-17-28(43-30(21)24)29(20-7-3-2-4-8-20)37-44(39,40)23-11-12-26-27(19-23)42-16-6-15-41-26/h2-5,7-14,17-19,29,37-38H,6,15-16H2,1H3/t29-,31?/m1/s1.

What are the key properties of N-[(R)-phenyl-[7-[4-(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-[(R)-phenyl-[7-[4-(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 640.71 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-phenyl-[7-[4-(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 70818933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).