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

C32H23ClF6N2O5S2 — CID 66556111

IUPACN-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NC(c1cc2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)ccn3)c2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C32H23ClF6N2O5S2/c33-23-8-2-1-6-21(23)28(41-48(43,44)20-9-10-25-26(17-20)46-14-4-13-45-25)27-15-18-5-3-7-22(29(18)47-27)24-16-19(11-12-40-24)30(42,31(34,35)36)32(37,38)39/h1-3,5-12,15-17,28,41-42H,4,13-14H2
InChIKeyOIBXQOOPRMQSIN-UHFFFAOYSA-N
MW729.12 g/mol
LogP8.16
Rot. Bonds7

About N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 66556111) has the molecular formula C32H23ClF6N2O5S2 and a molecular weight of 729.12 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID66556111
Molecular FormulaC32H23ClF6N2O5S2
Molecular Weight729.12 g/mol
Exact Mass728.06
IUPAC NameN-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NC(c1cc2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)ccn3)c2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C32H23ClF6N2O5S2/c33-23-8-2-1-6-21(23)28(41-48(43,44)20-9-10-25-26(17-20)46-14-4-13-45-25)27-15-18-5-3-7-22(29(18)47-27)24-16-19(11-12-40-24)30(42,31(34,35)36)32(37,38)39/h1-3,5-12,15-17,28,41-42H,4,13-14H2
InChIKeyOIBXQOOPRMQSIN-UHFFFAOYSA-N
XLogP8.16
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.12
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-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-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 66556111) is N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-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-(1,1,1,3,3,3-hexafluoro-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NC(c1cc2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)ccn3)c2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is OIBXQOOPRMQSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF6N2O5S2/c33-23-8-2-1-6-21(23)28(41-48(43,44)20-9-10-25-26(17-20)46-14-4-13-45-25)27-15-18-5-3-7-22(29(18)47-27)24-16-19(11-12-40-24)30(42,31(34,35)36)32(37,38)39/h1-3,5-12,15-17,28,41-42H,4,13-14H2.
What are the key properties of N-[(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-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-(1,1,1,3,3,3-hexafluoro-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 729.12 g/mol, XLogP of 8.16, 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-(1,1,1,3,3,3-hexafluoro-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 66556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).