N-[phenyl-[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

C32H27F3N2O5S2 — CID 70818935

IUPACN-[phenyl-[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
SMILESC[C@@](O)(c1ccnc(-c2cccc3cc(C(NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4)sc23)c1)C(F)(F)F
InChIInChI=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
InChIKeyPZTVVJWZDXFVLH-ZGVDRVBQSA-N
MW640.71 g/mol
LogP6.96
Rot. Bonds7

About N-[phenyl-[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-[phenyl-[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 70818935) has the molecular formula C32H27F3N2O5S2 and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[phenyl-[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 NameN-[phenyl-[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 CID70818935
Molecular FormulaC32H27F3N2O5S2
Molecular Weight640.71 g/mol
Exact Mass640.13
IUPAC NameN-[phenyl-[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
SMILESC[C@@](O)(c1ccnc(-c2cccc3cc(C(NS(=O)(=O)c4ccc5c(c4)OCCCO5)c4ccccc4)sc23)c1)C(F)(F)F
InChIInChI=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
InChIKeyPZTVVJWZDXFVLH-ZGVDRVBQSA-N
XLogP6.96
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[phenyl-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[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-[phenyl-[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 70818935) is N-[phenyl-[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-[phenyl-[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-[phenyl-[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)c4ccccc4)sc23)c1)C(F)(F)F.
What is the InChIKey of N-[phenyl-[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 PZTVVJWZDXFVLH-ZGVDRVBQSA-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-[phenyl-[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-[phenyl-[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 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-[phenyl-[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 70818935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).