4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine

C33H36N2O6S2 — CID 71146971

IUPAC4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine
SMILESNCCC(COc1ccc2c(c1)Cc1cc(OCC(CCN)S(=O)(=O)c3ccccc3)ccc1-2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H36N2O6S2/c34-17-15-30(42(36,37)28-7-3-1-4-8-28)22-40-26-11-13-32-24(20-26)19-25-21-27(12-14-33(25)32)41-23-31(16-18-35)43(38,39)29-9-5-2-6-10-29/h1-14,20-21,30-31H,15-19,22-23,34-35H2
InChIKeyWKQGIBGLCCHQHG-UHFFFAOYSA-N
MW620.79 g/mol
LogP4.40
Rot. Bonds14

About 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine

4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine (PubChem CID 71146971) has the molecular formula C33H36N2O6S2 and a molecular weight of 620.79 g/mol. Its IUPAC name is 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine
PubChem CID71146971
Molecular FormulaC33H36N2O6S2
Molecular Weight620.79 g/mol
Exact Mass620.20
IUPAC Name4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine
SMILESNCCC(COc1ccc2c(c1)Cc1cc(OCC(CCN)S(=O)(=O)c3ccccc3)ccc1-2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H36N2O6S2/c34-17-15-30(42(36,37)28-7-3-1-4-8-28)22-40-26-11-13-32-24(20-26)19-25-21-27(12-14-33(25)32)41-23-31(16-18-35)43(38,39)29-9-5-2-6-10-29/h1-14,20-21,30-31H,15-19,22-23,34-35H2
InChIKeyWKQGIBGLCCHQHG-UHFFFAOYSA-N
XLogP4.40
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.79
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine?
The IUPAC name of 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine (CID 71146971) is 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine.
What is the SMILES notation for 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine?
The canonical SMILES for 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine is NCCC(COc1ccc2c(c1)Cc1cc(OCC(CCN)S(=O)(=O)c3ccccc3)ccc1-2)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine?
The InChIKey is WKQGIBGLCCHQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S2/c34-17-15-30(42(36,37)28-7-3-1-4-8-28)22-40-26-11-13-32-24(20-26)19-25-21-27(12-14-33(25)32)41-23-31(16-18-35)43(38,39)29-9-5-2-6-10-29/h1-14,20-21,30-31H,15-19,22-23,34-35H2.
What are the key properties of 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine?
4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine has a molecular weight of 620.79 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-amino-2-(benzenesulfonyl)butoxy]-9H-fluoren-2-yl]oxy]-3-(benzenesulfonyl)butan-1-amine is sourced from PubChem (CID 71146971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).