N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide

C32H34FN3O3S — CID 174308387

IUPACN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C32H34FN3O3S/c33-28-9-6-26-19-36(20-27(26)13-28)30(37)18-34-31-14-22-12-23(15-31)17-32(16-22,21-31)35-40(38,39)29-10-7-25(8-11-29)24-4-2-1-3-5-24/h1-11,13,22-23,34-35H,12,14-21H2
InChIKeyYOOLQNBUVQHKMO-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.99
Rot. Bonds7

About N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide (PubChem CID 174308387) has the molecular formula C32H34FN3O3S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
PubChem CID174308387
Molecular FormulaC32H34FN3O3S
Molecular Weight559.71 g/mol
Exact Mass559.23
IUPAC NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C32H34FN3O3S/c33-28-9-6-26-19-36(20-27(26)13-28)30(37)18-34-31-14-22-12-23(15-31)17-32(16-22,21-31)35-40(38,39)29-10-7-25(8-11-29)24-4-2-1-3-5-24/h1-11,13,22-23,34-35H,12,14-21H2
InChIKeyYOOLQNBUVQHKMO-UHFFFAOYSA-N
XLogP4.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide (CID 174308387) is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide is O=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2)N1Cc2ccc(F)cc2C1.
What is the InChIKey of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The InChIKey is YOOLQNBUVQHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O3S/c33-28-9-6-26-19-36(20-27(26)13-28)30(37)18-34-31-14-22-12-23(15-31)17-32(16-22,21-31)35-40(38,39)29-10-7-25(8-11-29)24-4-2-1-3-5-24/h1-11,13,22-23,34-35H,12,14-21H2.
What are the key properties of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide has a molecular weight of 559.71 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 174308387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).