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

C12H18N2O5S2 — CID 115903007

IUPAC4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1
InChIInChI=1S/C12H18N2O5S2/c1-13-20(16,17)10-3-5-11(6-4-10)21(18,19)14-12(9-15)7-2-8-12/h3-6,13-15H,2,7-9H2,1H3
InChIKeyXHWSFNZTHOKMKI-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.21
Rot. Bonds6

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

4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide (PubChem CID 115903007) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
PubChem CID115903007
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1
InChIInChI=1S/C12H18N2O5S2/c1-13-20(16,17)10-3-5-11(6-4-10)21(18,19)14-12(9-15)7-2-8-12/h3-6,13-15H,2,7-9H2,1H3
InChIKeyXHWSFNZTHOKMKI-UHFFFAOYSA-N
XLogP-0.21
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide
CID 115902832
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
4-(bromomethyl)-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 65481622
4-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzamide
CID 62522485
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115903149
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902827
N-[1-(hydroxymethyl)cyclopentyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 62521621
N-[1-(hydroxymethyl)cyclopentyl]-1-methylpyrrole-3-sulfonamide
CID 62519995
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527403
N-[1-(hydroxymethyl)cyclobutyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 115903060

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide (CID 115903007) is 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1.
What is the InChIKey of 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide?
The InChIKey is XHWSFNZTHOKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-13-20(16,17)10-3-5-11(6-4-10)21(18,19)14-12(9-15)7-2-8-12/h3-6,13-15H,2,7-9H2,1H3.
What are the key properties of 4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide?
4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide has a molecular weight of 334.42 g/mol, XLogP of -0.21, 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)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide is sourced from PubChem (CID 115903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).