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Mefruside

C13H19ClN2O5S2 — CID 4047

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
SMILESCN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
InChIKeySMNOERSLNYGGOU-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.18
Rot. Bonds5

About Mefruside

Mefruside (PubChem CID 4047) has the molecular formula C13H19ClN2O5S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound NameMefruside
PubChem CID4047
Molecular FormulaC13H19ClN2O5S2
Molecular Weight382.89 g/mol
Exact Mass382.04
IUPAC Name4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
SMILESCN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
InChIKeySMNOERSLNYGGOU-UHFFFAOYSA-N
XLogP1.18
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Oxomefruside, dimethyl
CID 91746837
Mefruside, dimethyl
CID 91753802
Methylclothazide, trimethyl deriv.
CID 91753803
4-chloro-N-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 20975344
4-chloro-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
CID 13323652
3-aminoperoxysulfanyl-4-chloro-N-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 20772120
4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 66960056
4-chloro-1-N-methyl-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-disulfonamide
CID 70470378
4-chloro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-disulfonamide
CID 70470473
3-chloro-2-N-methyl-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-disulfonamide
CID 70471022

Frequently Asked Questions

What is the IUPAC name of Mefruside?
The IUPAC name of Mefruside (CID 4047) is 4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide.
What is the SMILES notation for Mefruside?
The canonical SMILES for Mefruside is CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of Mefruside?
The InChIKey is SMNOERSLNYGGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18).
What are the key properties of Mefruside?
Mefruside has a molecular weight of 382.89 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Mefruside is sourced from PubChem (CID 4047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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