3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide

C20H20N2O6S2 — CID 54549052

IUPAC3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N(c2ccccc2CO)c2ccccc2CO)c1
InChIInChI=1S/C20H20N2O6S2/c21-29(25,26)17-8-5-9-18(12-17)30(27,28)22(19-10-3-1-6-15(19)13-23)20-11-4-2-7-16(20)14-24/h1-12,23-24H,13-14H2,(H2,21,25,26)
InChIKeyZIPRURVZCFUCPD-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.85
Rot. Bonds7

About 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide

3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide (PubChem CID 54549052) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide
PubChem CID54549052
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N(c2ccccc2CO)c2ccccc2CO)c1
InChIInChI=1S/C20H20N2O6S2/c21-29(25,26)17-8-5-9-18(12-17)30(27,28)22(19-10-3-1-6-15(19)13-23)20-11-4-2-7-16(20)14-24/h1-12,23-24H,13-14H2,(H2,21,25,26)
InChIKeyZIPRURVZCFUCPD-UHFFFAOYSA-N
XLogP1.85
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzene-1,3-disulfonamide
CID 3090044
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
CID 31070038
3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
CID 115902668
3-amino-4-(hydroxymethyl)benzenesulfonamide
CID 67323774
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate
CID 75393205
2-[cyclopropyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 60827715
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
3-N-benzyl-3-N-cyclopropylbenzene-1,3-disulfonamide
CID 31820934
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
CID 43274039
3-N-(2-ethylphenyl)benzene-1,3-disulfonamide
CID 30286365

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide (CID 54549052) is 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)N(c2ccccc2CO)c2ccccc2CO)c1.
What is the InChIKey of 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide?
The InChIKey is ZIPRURVZCFUCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c21-29(25,26)17-8-5-9-18(12-17)30(27,28)22(19-10-3-1-6-15(19)13-23)20-11-4-2-7-16(20)14-24/h1-12,23-24H,13-14H2,(H2,21,25,26).
What are the key properties of 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide?
3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide has a molecular weight of 448.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 54549052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).