N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C28H28ClN5O5S — CID 124531732

IUPACN-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C\c2c(Cl)nn(-c3ccccc3)c2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H28ClN5O5S/c1-19-10-13-23(14-11-19)40(36,37)33(25-16-22(38-3)12-15-26(25)39-4)18-27(35)31-30-17-24-20(2)34(32-28(24)29)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,31,35)/b30-17-
InChIKeyVVVQNPNAYTVDGG-LQNQUEJISA-N
MW582.08 g/mol
LogP4.51
Rot. Bonds10

About N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 124531732) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID124531732
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.08 g/mol
Exact Mass581.15
IUPAC NameN-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C\c2c(Cl)nn(-c3ccccc3)c2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H28ClN5O5S/c1-19-10-13-23(14-11-19)40(36,37)33(25-16-22(38-3)12-15-26(25)39-4)18-27(35)31-30-17-24-20(2)34(32-28(24)29)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,31,35)/b30-17-
InChIKeyVVVQNPNAYTVDGG-LQNQUEJISA-N
XLogP4.51
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 126127497
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98097273
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126152599
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 92644335
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135891682
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126131225
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124535282
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589358

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 124531732) is N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2c(Cl)nn(-c3ccccc3)c2C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is VVVQNPNAYTVDGG-LQNQUEJISA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-19-10-13-23(14-11-19)40(36,37)33(25-16-22(38-3)12-15-26(25)39-4)18-27(35)31-30-17-24-20(2)34(32-28(24)29)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,31,35)/b30-17-.
What are the key properties of N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 582.08 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 124531732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).