4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide

C11H16N2O5S2 — CID 115902832

IUPAC4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CC2)cc1
InChIInChI=1S/C11H16N2O5S2/c1-12-19(15,16)9-2-4-10(5-3-9)20(17,18)13-11(8-14)6-7-11/h2-5,12-14H,6-8H2,1H3
InChIKeyJLWPXYLNKWUWBO-UHFFFAOYSA-N
MW320.39 g/mol
LogP-0.60
Rot. Bonds6

About 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide

4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide (PubChem CID 115902832) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide
PubChem CID115902832
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CC2)cc1
InChIInChI=1S/C11H16N2O5S2/c1-12-19(15,16)9-2-4-10(5-3-9)20(17,18)13-11(8-14)6-7-11/h2-5,12-14H,6-8H2,1H3
InChIKeyJLWPXYLNKWUWBO-UHFFFAOYSA-N
XLogP-0.60
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
CID 115903007
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902827
4-ethyl-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082213
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62519723
N-[1-(hydroxymethyl)cyclopentyl]-4-propylbenzenesulfonamide
CID 62520894
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
4-bromo-N-[1-(hydroxymethyl)cyclopropyl]-3-methylbenzenesulfonamide
CID 115902821
4-(bromomethyl)-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 65481622
4-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzamide
CID 62522485
3-bromo-N-[1-(hydroxymethyl)cyclopropyl]-4-methoxybenzenesulfonamide
CID 115902962
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081
N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902909

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide (CID 115902832) is 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CC2)cc1.
What is the InChIKey of 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide?
The InChIKey is JLWPXYLNKWUWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-12-19(15,16)9-2-4-10(5-3-9)20(17,18)13-11(8-14)6-7-11/h2-5,12-14H,6-8H2,1H3.
What are the key properties of 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide?
4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide has a molecular weight of 320.39 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide is sourced from PubChem (CID 115902832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).