1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C14H22N2O5S2 — CID 1442032

IUPAC1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H22N2O5S2/c1-14(2,3)13(17)10-15-22(18,19)11-6-8-12(9-7-11)23(20,21)16(4)5/h6-9,15H,10H2,1-5H3
InChIKeyBUDYMZMIMLASNZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.83
Rot. Bonds6

About 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 1442032) has the molecular formula C14H22N2O5S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID1442032
Molecular FormulaC14H22N2O5S2
Molecular Weight362.47 g/mol
Exact Mass362.10
IUPAC Name1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H22N2O5S2/c1-14(2,3)13(17)10-15-22(18,19)11-6-8-12(9-7-11)23(20,21)16(4)5/h6-9,15H,10H2,1-5H3
InChIKeyBUDYMZMIMLASNZ-UHFFFAOYSA-N
XLogP0.83
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
2-[4-(dimethylsulfamoyl)anilino]-N,N-dimethylacetamide
CID 43387793
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
4-N,4-N-dimethyl-1-N-[2-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
CID 120825045
2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 9189386
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076
4-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59667875
4-(dimethylsulfamoyl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 51188883
1-N-[(2-fluorophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 1455204
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
CID 171725644

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 1442032) is 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is BUDYMZMIMLASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S2/c1-14(2,3)13(17)10-15-22(18,19)11-6-8-12(9-7-11)23(20,21)16(4)5/h6-9,15H,10H2,1-5H3.
What are the key properties of 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 362.47 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 1442032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).