2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide

C36H23Cl8N5O4S2 — CID 136646720

IUPAC2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2SC2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc2Cl)cc1
InChIInChI=1S/C36H23Cl8N5O4S2/c1-17-7-11-20(12-8-17)55(52,53)48(2)25-5-3-4-6-26(25)54-33-34(47-49(36(33)51)32-30(43)28(41)27(40)29(42)31(32)44)46-24-16-19(10-14-23(24)39)45-35(50)21-15-18(37)9-13-22(21)38/h3-16,33H,1-2H3,(H,45,50)(H,46,47)
InChIKeyYBHXULRCMYSQDK-UHFFFAOYSA-N
MW937.37 g/mol
LogP12.04
Rot. Bonds9

About 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide

2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide (PubChem CID 136646720) has the molecular formula C36H23Cl8N5O4S2 and a molecular weight of 937.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide
PubChem CID136646720
Molecular FormulaC36H23Cl8N5O4S2
Molecular Weight937.37 g/mol
Exact Mass932.87
IUPAC Name2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2SC2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc2Cl)cc1
InChIInChI=1S/C36H23Cl8N5O4S2/c1-17-7-11-20(12-8-17)55(52,53)48(2)25-5-3-4-6-26(25)54-33-34(47-49(36(33)51)32-30(43)28(41)27(40)29(42)31(32)44)46-24-16-19(10-14-23(24)39)45-35(50)21-15-18(37)9-13-22(21)38/h3-16,33H,1-2H3,(H,45,50)(H,46,47)
InChIKeyYBHXULRCMYSQDK-UHFFFAOYSA-N
XLogP12.04
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.37
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide
CID 135735794
N-[2-[3-[2-chloro-5-[(2,6-dichlorophenoxy)methylamino]phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-4-methyl-N-octylbenzenesulfonamide
CID 135722838
2,5-dichloro-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 9494815
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126353526
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
N-(3-chloro-4-fluorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802110
2-[benzenesulfonyl(methyl)amino]-N-(4-bromo-3-chlorophenyl)benzamide
CID 126272189
N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide
CID 135957960
N-[4-[(2,3-dichlorophenyl)-methylsulfamoyl]phenyl]acetamide
CID 100500965
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
2,4-dichloro-N-[4-(dimethylsulfamoyl)phenyl]-5-fluorobenzamide
CID 27669089

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide (CID 136646720) is 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide is Cc1ccc(S(=O)(=O)N(C)c2ccccc2SC2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide?
The InChIKey is YBHXULRCMYSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23Cl8N5O4S2/c1-17-7-11-20(12-8-17)55(52,53)48(2)25-5-3-4-6-26(25)54-33-34(47-49(36(33)51)32-30(43)28(41)27(40)29(42)31(32)44)46-24-16-19(10-14-23(24)39)45-35(50)21-15-18(37)9-13-22(21)38/h3-16,33H,1-2H3,(H,45,50)(H,46,47).
What are the key properties of 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide?
2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide has a molecular weight of 937.37 g/mol, XLogP of 12.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide is sourced from PubChem (CID 136646720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).