4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide

C12H18N2O4S2 — CID 63858844

IUPAC4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S2/c1-9-7-10(9)8-14(2)20(17,18)12-5-3-11(4-6-12)19(13,15)16/h3-6,9-10H,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyGLDSBCDMCRCSKV-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.61
Rot. Bonds5

About 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide

4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide (PubChem CID 63858844) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide
PubChem CID63858844
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S2/c1-9-7-10(9)8-14(2)20(17,18)12-5-3-11(4-6-12)19(13,15)16/h3-6,9-10H,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyGLDSBCDMCRCSKV-UHFFFAOYSA-N
XLogP0.61
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63858811
4-N-(cyclopropylmethyl)-4-N-methylbenzene-1,4-disulfonamide
CID 47291841
N-methyl-4-(methylaminomethyl)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860031
4-(3-aminoprop-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860978
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 63866568
2-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenoxy]acetic acid
CID 63865327
6-hydrazinyl-N-methyl-N-[(2-methylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 63859152
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
CID 63865442
3-amino-5-chloro-N,4-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63879071
3-amino-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63879068
6-amino-N,2,3-trimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 55258237

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide (CID 63858844) is 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide is CC1CC1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is GLDSBCDMCRCSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-7-10(9)8-14(2)20(17,18)12-5-3-11(4-6-12)19(13,15)16/h3-6,9-10H,7-8H2,1-2H3,(H2,13,15,16).
What are the key properties of 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide?
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 63858844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).