benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane

C42H60N2O9S — CID 157315599

IUPACbenzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane
SMILESCC(C)(C)C.CC(C)(C)NC(=O)c1ccccc1C(=O)O.CNC(=O)c1ccccc1C(=O)O.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H15NO3.C9H9NO3.2C6H6.C5H12.C2H6O2S.C2H6O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16;1-10-8(11)6-4-2-3-5-7(6)9(12)13;2*1-2-4-6-5-3-1;2*1-5(2,3)4;1-3-2/h4-7H,1-3H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11)(H,12,13);2*1-6H;1-4H3;1-2H3;1-2H3
InChIKeyBDOAKDZNVABHFT-UHFFFAOYSA-N
MW769.01 g/mol
LogP8.01
Rot. Bonds4

About benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane

benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane (PubChem CID 157315599) has the molecular formula C42H60N2O9S and a molecular weight of 769.01 g/mol. Its IUPAC name is benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane.

Molecular Properties

Compound Namebenzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane
PubChem CID157315599
Molecular FormulaC42H60N2O9S
Molecular Weight769.01 g/mol
Exact Mass768.40
IUPAC Namebenzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane
SMILESCC(C)(C)C.CC(C)(C)NC(=O)c1ccccc1C(=O)O.CNC(=O)c1ccccc1C(=O)O.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H15NO3.C9H9NO3.2C6H6.C5H12.C2H6O2S.C2H6O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16;1-10-8(11)6-4-2-3-5-7(6)9(12)13;2*1-2-4-6-5-3-1;2*1-5(2,3)4;1-3-2/h4-7H,1-3H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11)(H,12,13);2*1-6H;1-4H3;1-2H3;1-2H3
InChIKeyBDOAKDZNVABHFT-UHFFFAOYSA-N
XLogP8.01
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
N-tert-butyl-2-hydroxybenzamide
CID 139189948
2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
CID 590819
N-tert-butyl-2-(2-phenylacetyl)benzamide
CID 15197823
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
CID 66717184
CID 66717184
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]benzoic acid
CID 106275615
2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
CID 171508539
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733

Frequently Asked Questions

What is the IUPAC name of benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane?
The IUPAC name of benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane (CID 157315599) is benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane.
What is the SMILES notation for benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane?
The canonical SMILES for benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane is CC(C)(C)C.CC(C)(C)NC(=O)c1ccccc1C(=O)O.CNC(=O)c1ccccc1C(=O)O.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane?
The InChIKey is BDOAKDZNVABHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C9H9NO3.2C6H6.C5H12.C2H6O2S.C2H6O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16;1-10-8(11)6-4-2-3-5-7(6)9(12)13;2*1-2-4-6-5-3-1;2*1-5(2,3)4;1-3-2/h4-7H,1-3H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11)(H,12,13);2*1-6H;1-4H3;1-2H3;1-2H3.
What are the key properties of benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane?
benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane has a molecular weight of 769.01 g/mol, XLogP of 8.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane is sourced from PubChem (CID 157315599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).