N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C29H27Cl3N4O5S — CID 59941888

IUPACN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)cc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H27Cl3N4O5S/c1-5-26(42(40,41)19-9-6-15(2)7-10-19)28(38)33-23-14-25(37)24(13-22(23)32)34-29(39)27-16(3)35-36(17(27)4)18-8-11-20(30)21(31)12-18/h6-14,26,37H,5H2,1-4H3,(H,33,38)(H,34,39)
InChIKeyXZKBUXJINBVUAG-UHFFFAOYSA-N
MW649.98 g/mol
LogP6.91
Rot. Bonds8

About N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 59941888) has the molecular formula C29H27Cl3N4O5S and a molecular weight of 649.98 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID59941888
Molecular FormulaC29H27Cl3N4O5S
Molecular Weight649.98 g/mol
Exact Mass648.08
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)cc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H27Cl3N4O5S/c1-5-26(42(40,41)19-9-6-15(2)7-10-19)28(38)33-23-14-25(37)24(13-22(23)32)34-29(39)27-16(3)35-36(17(27)4)18-8-11-20(30)21(31)12-18/h6-14,26,37H,5H2,1-4H3,(H,33,38)(H,34,39)
InChIKeyXZKBUXJINBVUAG-UHFFFAOYSA-N
XLogP6.91
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.98
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 59941862
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
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
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-[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-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-[2-chloro-4-(2-hydrazinylidenepropanoylamino)-5-hydroxyphenyl]-2-(4-chlorophenyl)sulfonylbutanamide
CID 59062155
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide
CID 20618154

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 59941888) is N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)cc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XZKBUXJINBVUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3N4O5S/c1-5-26(42(40,41)19-9-6-15(2)7-10-19)28(38)33-23-14-25(37)24(13-22(23)32)34-29(39)27-16(3)35-36(17(27)4)18-8-11-20(30)21(31)12-18/h6-14,26,37H,5H2,1-4H3,(H,33,38)(H,34,39).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 649.98 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 59941888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).