bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane

C36H44N2O8S2 — CID 159833289

IUPACbis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane
SMILESCC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(C)C
InChIInChI=1S/2C16H17NO4S.C4H10/c2*1-11-9-15(7-8-16(11)19)22(20,21)17-10-13-3-5-14(6-4-13)12(2)18;1-4(2)3/h2*3-9,17,19H,10H2,1-2H3;4H,1-3H3
InChIKeyNNSOGYGTFUOCRT-UHFFFAOYSA-N
MW696.89 g/mol
LogP6.43
Rot. Bonds10

About bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane

bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane (PubChem CID 159833289) has the molecular formula C36H44N2O8S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane.

Molecular Properties

Compound Namebis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane
PubChem CID159833289
Molecular FormulaC36H44N2O8S2
Molecular Weight696.89 g/mol
Exact Mass696.25
IUPAC Namebis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane
SMILESCC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(C)C
InChIInChI=1S/2C16H17NO4S.C4H10/c2*1-11-9-15(7-8-16(11)19)22(20,21)17-10-13-3-5-14(6-4-13)12(2)18;1-4(2)3/h2*3-9,17,19H,10H2,1-2H3;4H,1-3H3
InChIKeyNNSOGYGTFUOCRT-UHFFFAOYSA-N
XLogP6.43
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(2S)-1-aminopropan-2-yl]benzamide;hydrochloride
CID 120508926
4-acetyl-N-[(3,5-dichlorophenyl)methyl]benzenesulfonamide
CID 5013211
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 34228029
4-acetyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 110405170
propan-2-yl 2-[[4-[[(4-acetylphenyl)sulfonylamino]methyl]benzoyl]amino]acetate
CID 56543920
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601559
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601561
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N,N-dipropylbenzamide
CID 29373491
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(2,5-dimethylfuran-3-yl)methyl]benzamide
CID 86951535
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]benzamide
CID 41138201
4-acetyl-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65244040
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-prop-2-enylbenzamide
CID 8621593

Frequently Asked Questions

What is the IUPAC name of bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane?
The IUPAC name of bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane (CID 159833289) is bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane.
What is the SMILES notation for bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane?
The canonical SMILES for bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane is CC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)cc1.CC(C)C.
What is the InChIKey of bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane?
The InChIKey is NNSOGYGTFUOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17NO4S.C4H10/c2*1-11-9-15(7-8-16(11)19)22(20,21)17-10-13-3-5-14(6-4-13)12(2)18;1-4(2)3/h2*3-9,17,19H,10H2,1-2H3;4H,1-3H3.
What are the key properties of bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane?
bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane has a molecular weight of 696.89 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane is sourced from PubChem (CID 159833289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).