3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide

C12H20N2O4S2 — CID 103727879

IUPAC3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-12(2,3)7-8-19(15,16)14-10-5-4-6-11(9-10)20(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18)
InChIKeyDBUPOFVOEXAGFW-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.51
Rot. Bonds5

About 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide

3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide (PubChem CID 103727879) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
PubChem CID103727879
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-12(2,3)7-8-19(15,16)14-10-5-4-6-11(9-10)20(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18)
InChIKeyDBUPOFVOEXAGFW-UHFFFAOYSA-N
XLogP1.51
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
3-(2-hydroxyethylsulfonylamino)benzenesulfonamide
CID 79026524
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
3,3-dimethyl-N-[3-(methylaminomethyl)phenyl]butane-1-sulfonamide
CID 103521428
3-(2,2-dimethylpropylamino)benzenesulfonamide;methane
CID 159144655
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide
CID 106911409
3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
CID 79585777
3-(ethylsulfamoylamino)benzenesulfonamide
CID 114812411
2-methyl-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 61266531
2-methyl-2-(methylamino)-N-(3-sulfamoylphenyl)propanamide
CID 62834489
N-(6-bromonaphthalen-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521261

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide (CID 103727879) is 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide is CC(C)(C)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide?
The InChIKey is DBUPOFVOEXAGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-12(2,3)7-8-19(15,16)14-10-5-4-6-11(9-10)20(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18).
What are the key properties of 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide?
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 103727879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).