4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C32H29N5O4S — CID 5056805

IUPAC4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H29N5O4S/c1-2-21-41-29-19-15-24(16-20-29)31-26(23-37(35-31)28-9-5-3-6-10-28)22-33-34-32(38)25-13-17-27(18-14-25)36-42(39,40)30-11-7-4-8-12-30/h3-20,22-23,36H,2,21H2,1H3,(H,34,38)
InChIKeyKMQIFVACKLPDMB-UHFFFAOYSA-N
MW579.68 g/mol
LogP5.89
Rot. Bonds11

About 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 5056805) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID5056805
Molecular FormulaC32H29N5O4S
Molecular Weight579.68 g/mol
Exact Mass579.19
IUPAC Name4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H29N5O4S/c1-2-21-41-29-19-15-24(16-20-29)31-26(23-37(35-31)28-9-5-3-6-10-28)22-33-34-32(38)25-13-17-27(18-14-25)36-42(39,40)30-11-7-4-8-12-30/h3-20,22-23,36H,2,21H2,1H3,(H,34,38)
InChIKeyKMQIFVACKLPDMB-UHFFFAOYSA-N
XLogP5.89
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6299602
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6288798
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 124541152
2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4123323
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 4657815

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 5056805) is 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is KMQIFVACKLPDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-2-21-41-29-19-15-24(16-20-29)31-26(23-37(35-31)28-9-5-3-6-10-28)22-33-34-32(38)25-13-17-27(18-14-25)36-42(39,40)30-11-7-4-8-12-30/h3-20,22-23,36H,2,21H2,1H3,(H,34,38).
What are the key properties of 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 579.68 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 5056805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).