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

C23H21NO4S2 — CID 14201910

IUPACN-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
SMILESCN(C1=CCC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-24(19-11-5-2-6-12-19)22-17-18-23(22,29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-17H,18H2,1H3
InChIKeyFNYITYHHOZOABA-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.05
Rot. Bonds6

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

N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline (PubChem CID 14201910) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline.

Molecular Properties

Compound NameN-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
PubChem CID14201910
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC NameN-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
SMILESCN(C1=CCC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-24(19-11-5-2-6-12-19)22-17-18-23(22,29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-17H,18H2,1H3
InChIKeyFNYITYHHOZOABA-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

[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
bis(N-methylanilino) benzene-1,4-disulfonate
CID 57068366
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
N-[2,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
CID 14201917
ethene;N-methyl-N-phenylaniline
CID 144541479
N-hydroxy-4-[4-(N-methylanilino)phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172705888
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
N-methoxy-N-phenylbenzenesulfonamide
CID 10801496
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052

Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The IUPAC name of N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline (CID 14201910) is N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline.
What is the SMILES notation for N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The canonical SMILES for N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline is CN(C1=CCC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
The InChIKey is FNYITYHHOZOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-24(19-11-5-2-6-12-19)22-17-18-23(22,29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-17H,18H2,1H3.
What are the key properties of N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline?
N-[4,4-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-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline is sourced from PubChem (CID 14201910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).