N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide

C24H22Cl2N2O5S — CID 59950451

IUPACN-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-22(34(32,33)15-7-5-4-6-8-15)24(31)27-19-13-21(29)20(12-18(19)26)28-23(30)16-10-9-14(2)11-17(16)25/h4-13,22,29H,3H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBLKXALWTVGPQMB-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.45
Rot. Bonds7

About N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide

N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide (PubChem CID 59950451) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
PubChem CID59950451
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC NameN-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-22(34(32,33)15-7-5-4-6-8-15)24(31)27-19-13-21(29)20(12-18(19)26)28-23(30)16-10-9-14(2)11-17(16)25/h4-13,22,29H,3H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBLKXALWTVGPQMB-UHFFFAOYSA-N
XLogP5.45
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
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]-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-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 59941888
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
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
N-[2-chloro-4-(2-hydrazinylidenepropanoylamino)-5-hydroxyphenyl]-2-(4-chlorophenyl)sulfonylbutanamide
CID 59062155
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide (CID 59950451) is N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C)cc2Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide?
The InChIKey is BLKXALWTVGPQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-3-22(34(32,33)15-7-5-4-6-8-15)24(31)27-19-13-21(29)20(12-18(19)26)28-23(30)16-10-9-14(2)11-17(16)25/h4-13,22,29H,3H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide?
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide has a molecular weight of 521.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 59950451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).