N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide

C29H21BrClN5O3S — CID 124587265

IUPACN-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21BrClN5O3S/c30-23-10-6-20(7-11-23)28-22(19-36(34-28)26-4-2-1-3-5-26)18-32-33-29(37)21-8-14-25(15-9-21)35-40(38,39)27-16-12-24(31)13-17-27/h1-19,35H,(H,33,37)/b32-18-
InChIKeyUQDVWHSEGYSXSW-CAQPMQTCSA-N
MW634.94 g/mol
LogP6.52
Rot. Bonds8

About N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide

N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide (PubChem CID 124587265) has the molecular formula C29H21BrClN5O3S and a molecular weight of 634.94 g/mol. Its IUPAC name is N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
PubChem CID124587265
Molecular FormulaC29H21BrClN5O3S
Molecular Weight634.94 g/mol
Exact Mass633.02
IUPAC NameN-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21BrClN5O3S/c30-23-10-6-20(7-11-23)28-22(19-36(34-28)26-4-2-1-3-5-26)18-32-33-29(37)21-8-14-25(15-9-21)35-40(38,39)27-16-12-24(31)13-17-27/h1-19,35H,(H,33,37)/b32-18-
InChIKeyUQDVWHSEGYSXSW-CAQPMQTCSA-N
XLogP6.52
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.94
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-amino-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071102
4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 5056805
4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6299602
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 136782247
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
N-(benzylideneamino)-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4132126

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide (CID 124587265) is N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide is O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The InChIKey is UQDVWHSEGYSXSW-CAQPMQTCSA-N. The full InChI is InChI=1S/C29H21BrClN5O3S/c30-23-10-6-20(7-11-23)28-22(19-36(34-28)26-4-2-1-3-5-26)18-32-33-29(37)21-8-14-25(15-9-21)35-40(38,39)27-16-12-24(31)13-17-27/h1-19,35H,(H,33,37)/b32-18-.
What are the key properties of N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide has a molecular weight of 634.94 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 124587265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).