N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide

C53H56Cl2N4O10S2 — CID 90889339

IUPACN-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2)cc1Cl)S(=O)(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2O)cc1
InChIInChI=1S/C28H31ClN2O5S.C25H25ClN2O5S/c1-6-25(37(35,36)20-13-11-19(12-14-20)28(3,4)5)27(34)30-22-16-24(32)23(15-21(22)29)31-26(33)18-9-7-17(2)8-10-18;1-14-5-8-18(9-6-14)25(31)28-22-12-20(26)21(13-23(22)29)27-24(30)17(4)34(32,33)19-10-7-15(2)16(3)11-19/h7-16,25,32H,6H2,1-5H3,(H,30,34)(H,31,33);5-13,17,29H,1-4H3,(H,27,30)(H,28,31)
InChIKeyXGHDWPBMRNPSRO-UHFFFAOYSA-N
MW1044.09 g/mol
LogP11.12
Rot. Bonds13

About N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide

N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide (PubChem CID 90889339) has the molecular formula C53H56Cl2N4O10S2 and a molecular weight of 1044.09 g/mol. Its IUPAC name is N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
PubChem CID90889339
Molecular FormulaC53H56Cl2N4O10S2
Molecular Weight1044.09 g/mol
Exact Mass1042.28
IUPAC NameN-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2)cc1Cl)S(=O)(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2O)cc1
InChIInChI=1S/C28H31ClN2O5S.C25H25ClN2O5S/c1-6-25(37(35,36)20-13-11-19(12-14-20)28(3,4)5)27(34)30-22-16-24(32)23(15-21(22)29)31-26(33)18-9-7-17(2)8-10-18;1-14-5-8-18(9-6-14)25(31)28-22-12-20(26)21(13-23(22)29)27-24(30)17(4)34(32,33)19-10-7-15(2)16(3)11-19/h7-16,25,32H,6H2,1-5H3,(H,30,34)(H,31,33);5-13,17,29H,1-4H3,(H,27,30)(H,28,31)
InChIKeyXGHDWPBMRNPSRO-UHFFFAOYSA-N
XLogP11.12
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.09
LogP ≤ 511.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide with MolForge

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Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[[2-(3-methylphenyl)sulfonylacetyl]amino]phenyl]-4-methylbenzamide;N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,5-dimethylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]-4-methylbenzamide;N-[5-fluoro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]phenyl]-3-methylbenzamide
CID 91277326
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 59941862
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 59941888
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
N-[4-[2-(3,5-dimethylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 20607003

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide (CID 90889339) is N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2)cc1Cl)S(=O)(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2O)cc1.
What is the InChIKey of N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide?
The InChIKey is XGHDWPBMRNPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S.C25H25ClN2O5S/c1-6-25(37(35,36)20-13-11-19(12-14-20)28(3,4)5)27(34)30-22-16-24(32)23(15-21(22)29)31-26(33)18-9-7-17(2)8-10-18;1-14-5-8-18(9-6-14)25(31)28-22-12-20(26)21(13-23(22)29)27-24(30)17(4)34(32,33)19-10-7-15(2)16(3)11-19/h7-16,25,32H,6H2,1-5H3,(H,30,34)(H,31,33);5-13,17,29H,1-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide?
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide has a molecular weight of 1044.09 g/mol, XLogP of 11.12, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 90889339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).