4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide

C12H18N2O5S2 — CID 115756410

IUPAC4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CCOCC1
InChIInChI=1S/C12H18N2O5S2/c1-12(6-8-19-9-7-12)14-21(17,18)11-4-2-10(3-5-11)20(13,15)16/h2-5,14H,6-9H2,1H3,(H2,13,15,16)
InChIKeyNJCVVSSJRCAXFF-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.18
Rot. Bonds4

About 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide

4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide (PubChem CID 115756410) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide
PubChem CID115756410
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CCOCC1
InChIInChI=1S/C12H18N2O5S2/c1-12(6-8-19-9-7-12)14-21(17,18)11-4-2-10(3-5-11)20(13,15)16/h2-5,14H,6-9H2,1H3,(H2,13,15,16)
InChIKeyNJCVVSSJRCAXFF-UHFFFAOYSA-N
XLogP0.18
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methyloxan-4-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114958460
6-(aminomethyl)-N-(4-methyloxan-4-yl)pyridine-3-sulfonamide
CID 114613753
N-(4-methyloxan-4-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 138044685
4-amino-N-(1-methylcyclohexyl)benzenesulfonamide
CID 55207677
4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide
CID 156816848
4-cyano-3-methyl-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 106833516
N-(1-methylcyclopropyl)benzenesulfonamide
CID 67608807
1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
CID 59106408
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
2-chloro-N-(4-methyloxan-4-yl)pyridine-4-sulfonamide
CID 113491040
4-hydroxy-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687056
4-[(1-methylcyclobutyl)sulfamoyl]benzenesulfonyl chloride
CID 113485497

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide (CID 115756410) is 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide is CC1(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CCOCC1.
What is the InChIKey of 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide?
The InChIKey is NJCVVSSJRCAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-12(6-8-19-9-7-12)14-21(17,18)11-4-2-10(3-5-11)20(13,15)16/h2-5,14H,6-9H2,1H3,(H2,13,15,16).
What are the key properties of 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide?
4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide has a molecular weight of 334.42 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 115756410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).