3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide

C12H18N2O4S2 — CID 115767059

IUPAC3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide
SMILESCC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)C1CCC1
InChIInChI=1S/C12H18N2O4S2/c1-9(10-4-2-5-10)14-20(17,18)12-7-3-6-11(8-12)19(13,15)16/h3,6-10,14H,2,4-5H2,1H3,(H2,13,15,16)
InChIKeyXLNCZSFPMMRQNE-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.80
Rot. Bonds5

About 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide

3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide (PubChem CID 115767059) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide
PubChem CID115767059
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide
SMILESCC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)C1CCC1
InChIInChI=1S/C12H18N2O4S2/c1-9(10-4-2-5-10)14-20(17,18)12-7-3-6-11(8-12)19(13,15)16/h3,6-10,14H,2,4-5H2,1H3,(H2,13,15,16)
InChIKeyXLNCZSFPMMRQNE-UHFFFAOYSA-N
XLogP0.80
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(1-cyclohexylethyl)benzenesulfonamide
CID 62406253
N-[(1S)-1-cyclopentylethyl]benzenesulfonamide
CID 81388674
N-[(1R)-1-cycloheptylethyl]benzenesulfonamide
CID 81393099
3-(aminomethyl)-N-(1-cyclobutylethyl)-4-methylbenzenesulfonamide
CID 106084883
4-(aminomethyl)-N-(1-cyclobutylethyl)-3-methylbenzenesulfonamide
CID 106919604
4-bromo-N-(1-cyclopentylethyl)-3-fluorobenzenesulfonamide
CID 103697627
3-bromo-4-chloro-N-(1-cyclohexylethyl)benzenesulfonamide
CID 106612198
2,6-dichloro-N-[(1S)-1-cyclobutylethyl]benzenesulfonamide
CID 97327429
2,6-dichloro-N-(1-cyclobutylethyl)benzenesulfonamide
CID 75469798
3-[1-(cyclobutylamino)ethyl]benzenesulfonamide
CID 62414933
3-[1-(1-cyclopropylethylamino)ethyl]benzenesulfonamide
CID 43776526
3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
CID 61037249

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide (CID 115767059) is 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide is CC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)C1CCC1.
What is the InChIKey of 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide?
The InChIKey is XLNCZSFPMMRQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9(10-4-2-5-10)14-20(17,18)12-7-3-6-11(8-12)19(13,15)16/h3,6-10,14H,2,4-5H2,1H3,(H2,13,15,16).
What are the key properties of 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide?
3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 115767059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).