4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide

C12H20N2O4S2 — CID 43372522

IUPAC4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O4S2/c1-9(2)8-10(3)14-20(17,18)12-6-4-11(5-7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeyMZBXSZZWVWEJMV-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.05
Rot. Bonds6

About 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide

4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide (PubChem CID 43372522) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
PubChem CID43372522
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O4S2/c1-9(2)8-10(3)14-20(17,18)12-6-4-11(5-7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeyMZBXSZZWVWEJMV-UHFFFAOYSA-N
XLogP1.05
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide
CID 104854834
4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60844645
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
4-amino-3-methoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 81437934
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
(2S)-2-[(4-sulfamoylphenyl)sulfonylamino]propanamide
CID 94501214
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
3-amino-4,5-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 43372033
2-hydrazinyl-N-(4-methylpentan-2-yl)pyrimidine-5-sulfonamide
CID 61327171
4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 82907687

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide (CID 43372522) is 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide is CC(C)CC(C)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide?
The InChIKey is MZBXSZZWVWEJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-9(2)8-10(3)14-20(17,18)12-6-4-11(5-7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3,(H2,13,15,16).
What are the key properties of 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide?
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide has a molecular weight of 320.44 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 43372522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).