N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline

C23H21NO4S2 — CID 14201917

IUPACN-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
SMILESCN(C1=C(S(=O)(=O)c2ccccc2)CC1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-24(18-11-5-2-6-12-18)23-21(29(25,26)19-13-7-3-8-14-19)17-22(23)30(27,28)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3
InChIKeyFOBYTKQBPXKUGG-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.05
Rot. Bonds6

About N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline

N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline (PubChem CID 14201917) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline.

Molecular Properties

Compound NameN-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
PubChem CID14201917
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC NameN-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
SMILESCN(C1=C(S(=O)(=O)c2ccccc2)CC1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-24(18-11-5-2-6-12-18)23-21(29(25,26)19-13-7-3-8-14-19)17-22(23)30(27,28)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3
InChIKeyFOBYTKQBPXKUGG-UHFFFAOYSA-N
XLogP4.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzene;benzenesulfonylbenzene;ethane;methoxymethane
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N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The IUPAC name of N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline (CID 14201917) is N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline.
What is the SMILES notation for N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The canonical SMILES for N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline is CN(C1=C(S(=O)(=O)c2ccccc2)CC1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The InChIKey is FOBYTKQBPXKUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-24(18-11-5-2-6-12-18)23-21(29(25,26)19-13-7-3-8-14-19)17-22(23)30(27,28)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3.
What are the key properties of N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline has a molecular weight of 439.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline is sourced from PubChem (CID 14201917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).