3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide

C11H18N2O5S2 — CID 115902668

IUPAC3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O5S2/c1-11(2,8-14)13(3)20(17,18)10-6-4-5-9(7-10)19(12,15)16/h4-7,14H,8H2,1-3H3,(H2,12,15,16)
InChIKeyKHQVYWVBXCRCCP-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.27
Rot. Bonds5

About 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide

3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide (PubChem CID 115902668) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
PubChem CID115902668
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O5S2/c1-11(2,8-14)13(3)20(17,18)10-6-4-5-9(7-10)19(12,15)16/h4-7,14H,8H2,1-3H3,(H2,12,15,16)
InChIKeyKHQVYWVBXCRCCP-UHFFFAOYSA-N
XLogP-0.27
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Hydroxy-1-(hydroxymethyl)-1-methylethyl)benzenesulfonamide
CID 720899
N-(2-hydroxy-1,1-dimethylethyl)benzenesulfonamide
CID 836810
N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide
CID 142025382
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 104551660
3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide
CID 107483497
2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113351305
2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113351321
2,6-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902660
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902673
2,3,4-trifluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902680
3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902690
3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902701

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide (CID 115902668) is 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide is CN(C(C)(C)CO)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide?
The InChIKey is KHQVYWVBXCRCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-11(2,8-14)13(3)20(17,18)10-6-4-5-9(7-10)19(12,15)16/h4-7,14H,8H2,1-3H3,(H2,12,15,16).
What are the key properties of 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide?
3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide has a molecular weight of 322.41 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 115902668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).