2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide

C12H18N2O4S2 — CID 114101616

IUPAC2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccccc2S(N)(=O)=O)CC1
InChIInChI=1S/C12H18N2O4S2/c1-2-12(7-8-12)9-14-20(17,18)11-6-4-3-5-10(11)19(13,15)16/h3-6,14H,2,7-9H2,1H3,(H2,13,15,16)
InChIKeyFVVBSIBVJVITLF-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.80
Rot. Bonds6

About 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide

2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide (PubChem CID 114101616) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide.

Molecular Properties

Compound Name2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide
PubChem CID114101616
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccccc2S(N)(=O)=O)CC1
InChIInChI=1S/C12H18N2O4S2/c1-2-12(7-8-12)9-14-20(17,18)11-6-4-3-5-10(11)19(13,15)16/h3-6,14H,2,7-9H2,1H3,(H2,13,15,16)
InChIKeyFVVBSIBVJVITLF-UHFFFAOYSA-N
XLogP0.80
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

2-(aminomethyl)-N-[(1-ethylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 114099734
2-(chloromethyl)-N-[(1-ethylcyclobutyl)methyl]benzenesulfonamide
CID 114264441
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-bromobenzenesulfonamide
CID 115271965
2-N-(2,3-dimethylbutyl)benzene-1,2-disulfonamide
CID 64596836
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate
CID 115455434
2-methyl-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723870
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
2-amino-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 104859283
2-N-[(E)-pent-3-enyl]benzene-1,2-disulfonamide
CID 113465908

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide?
The IUPAC name of 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide (CID 114101616) is 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide.
What is the SMILES notation for 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide?
The canonical SMILES for 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide is CCC1(CNS(=O)(=O)c2ccccc2S(N)(=O)=O)CC1.
What is the InChIKey of 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide?
The InChIKey is FVVBSIBVJVITLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-2-12(7-8-12)9-14-20(17,18)11-6-4-3-5-10(11)19(13,15)16/h3-6,14H,2,7-9H2,1H3,(H2,13,15,16).
What are the key properties of 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide?
2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide is sourced from PubChem (CID 114101616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).