N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide

C27H26ClN5O5S — CID 59943240

IUPACN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cnn(-c4ccccc4)c3)cc2Cl)cc1
InChIInChI=1S/C27H26ClN5O5S/c1-17-8-10-21(11-9-17)39(37,38)32-18(2)12-26(35)30-23-14-25(34)24(13-22(23)28)31-27(36)19-15-29-33(16-19)20-6-4-3-5-7-20/h3-11,13-16,18,32,34H,12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVRUPZHSSGLZVQK-UHFFFAOYSA-N
MW568.06 g/mol
LogP4.49
Rot. Bonds9

About N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide

N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 59943240) has the molecular formula C27H26ClN5O5S and a molecular weight of 568.06 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID59943240
Molecular FormulaC27H26ClN5O5S
Molecular Weight568.06 g/mol
Exact Mass567.13
IUPAC NameN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cnn(-c4ccccc4)c3)cc2Cl)cc1
InChIInChI=1S/C27H26ClN5O5S/c1-17-8-10-21(11-9-17)39(37,38)32-18(2)12-26(35)30-23-14-25(34)24(13-22(23)28)31-27(36)19-15-29-33(16-19)20-6-4-3-5-7-20/h3-11,13-16,18,32,34H,12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVRUPZHSSGLZVQK-UHFFFAOYSA-N
XLogP4.49
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.06
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
CID 59943232
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide
CID 59943234
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide
CID 59943230
N-[5-chloro-2-hydroxy-4-[[2-(4-methylphenyl)sulfonylacetyl]amino]phenyl]-1-(3,4-dichloro-5-methylphenyl)pyrazole-4-carboxamide;N-[5-chloro-2-hydroxy-4-[[2-(4-methylphenyl)sulfonylacetyl]amino]phenyl]-1-[3,4-dichloro-5-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;N-[5-chloro-2-hydroxy-4-[[2-(3-methylphenyl)sulfonylacetyl]amino]phenyl]-1-(3,4,5-trichlorophenyl)pyrazole-4-carboxamide;sulfur dioxide
CID 160851850
N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide
CID 18740330
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
CID 26244337
1-(4-bromophenyl)-N-(2-chloro-4-methylphenyl)pyrazole-4-carboxamide
CID 50772769
N-(4-chloro-3-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 86806955
4-[(4-methylphenyl)sulfamoyl]-N-(1-phenylpyrazol-4-yl)benzamide
CID 47081142
N-(5-chloro-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 95235133
(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24576981
N-[3-(benzenesulfonamido)-4-methylphenyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 55839751

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide (CID 59943240) is N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cnn(-c4ccccc4)c3)cc2Cl)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is VRUPZHSSGLZVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S/c1-17-8-10-21(11-9-17)39(37,38)32-18(2)12-26(35)30-23-14-25(34)24(13-22(23)28)31-27(36)19-15-29-33(16-19)20-6-4-3-5-7-20/h3-11,13-16,18,32,34H,12H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide?
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 568.06 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 59943240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).