2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one

C25H30N2O5S2 — CID 981056

IUPAC2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
SMILESO=C1c2cc(S(=O)(=O)N3CCCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIInChI=1S/C25H30N2O5S2/c28-25-23-17-19(33(29,30)26-13-5-1-2-6-14-26)9-11-21(23)22-12-10-20(18-24(22)25)34(31,32)27-15-7-3-4-8-16-27/h9-12,17-18H,1-8,13-16H2
InChIKeyHVDJUGJZUBHEKQ-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.03
Rot. Bonds4

About 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one

2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one (PubChem CID 981056) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one.

Molecular Properties

Compound Name2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
PubChem CID981056
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC Name2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
SMILESO=C1c2cc(S(=O)(=O)N3CCCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIInChI=1S/C25H30N2O5S2/c28-25-23-17-19(33(29,30)26-13-5-1-2-6-14-26)9-11-21(23)22-12-10-20(18-24(22)25)34(31,32)27-15-7-3-4-8-16-27/h9-12,17-18H,1-8,13-16H2
InChIKeyHVDJUGJZUBHEKQ-UHFFFAOYSA-N
XLogP4.03
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
N-[2,7-bis(pyrrolidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
CID 1137411
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999
2,7-bis[(3,3-difluoropiperidin-1-yl)sulfonyl]fluoren-9-one
CID 135154329
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
CID 25123757
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
CID 7074376
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
CID 18781712
5-piperidin-1-ylsulfonylspiro[1-benzothiophene-2,1'-cyclopropane]-3-one
CID 15575181
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 18422443

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one?
The IUPAC name of 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one (CID 981056) is 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one.
What is the SMILES notation for 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one?
The canonical SMILES for 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one is O=C1c2cc(S(=O)(=O)N3CCCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCCC3)cc21.
What is the InChIKey of 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one?
The InChIKey is HVDJUGJZUBHEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c28-25-23-17-19(33(29,30)26-13-5-1-2-6-14-26)9-11-21(23)22-12-10-20(18-24(22)25)34(31,32)27-15-7-3-4-8-16-27/h9-12,17-18H,1-8,13-16H2.
What are the key properties of 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one?
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one has a molecular weight of 502.66 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one is sourced from PubChem (CID 981056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).