N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide

C32H27FN2O6S2 — CID 67704718

IUPACN-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cccc(CC2CCOc3ccc(OCc4nc5cc(F)ccc5s4)cc3C2O)c1
InChIInChI=1S/C32H27FN2O6S2/c33-23-9-12-29-27(17-23)34-30(42-29)19-41-24-10-11-28-26(18-24)31(36)21(13-14-40-28)15-20-5-4-6-22(16-20)32(37)35-43(38,39)25-7-2-1-3-8-25/h1-12,16-18,21,31,36H,13-15,19H2,(H,35,37)
InChIKeyUOWRCUXDFLTJIY-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.81
Rot. Bonds8

About N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide

N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide (PubChem CID 67704718) has the molecular formula C32H27FN2O6S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
PubChem CID67704718
Molecular FormulaC32H27FN2O6S2
Molecular Weight618.71 g/mol
Exact Mass618.13
IUPAC NameN-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cccc(CC2CCOc3ccc(OCc4nc5cc(F)ccc5s4)cc3C2O)c1
InChIInChI=1S/C32H27FN2O6S2/c33-23-9-12-29-27(17-23)34-30(42-29)19-41-24-10-11-28-26(18-24)31(36)21(13-14-40-28)15-20-5-4-6-22(16-20)32(37)35-43(38,39)25-7-2-1-3-8-25/h1-12,16-18,21,31,36H,13-15,19H2,(H,35,37)
InChIKeyUOWRCUXDFLTJIY-UHFFFAOYSA-N
XLogP5.81
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide (CID 67704718) is N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1cccc(CC2CCOc3ccc(OCc4nc5cc(F)ccc5s4)cc3C2O)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide?
The InChIKey is UOWRCUXDFLTJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O6S2/c33-23-9-12-29-27(17-23)34-30(42-29)19-41-24-10-11-28-26(18-24)31(36)21(13-14-40-28)15-20-5-4-6-22(16-20)32(37)35-43(38,39)25-7-2-1-3-8-25/h1-12,16-18,21,31,36H,13-15,19H2,(H,35,37).
What are the key properties of N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide?
N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide has a molecular weight of 618.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide is sourced from PubChem (CID 67704718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).