N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide

C34H31Cl4N5O4S2 — CID 135735794

IUPACN-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide
SMILESCCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N/C1=N\c1cc(NC(C)=O)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H31Cl4N5O4S2/c1-4-5-16-42(49(46,47)24-13-10-20(2)11-14-24)29-8-6-7-9-30(29)48-32-33(40-28-19-23(39-21(3)44)12-15-25(28)36)41-43(34(32)45)31-26(37)17-22(35)18-27(31)38/h6-15,17-19,32H,4-5,16H2,1-3H3,(H,39,44)(H,40,41)
InChIKeyZBKPKHFJYXJDTD-UHFFFAOYSA-N
MW779.60 g/mol
LogP9.30
Rot. Bonds11

About N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide

N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide (PubChem CID 135735794) has the molecular formula C34H31Cl4N5O4S2 and a molecular weight of 779.60 g/mol. Its IUPAC name is N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide
PubChem CID135735794
Molecular FormulaC34H31Cl4N5O4S2
Molecular Weight779.60 g/mol
Exact Mass777.06
IUPAC NameN-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide
SMILESCCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N/C1=N\c1cc(NC(C)=O)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H31Cl4N5O4S2/c1-4-5-16-42(49(46,47)24-13-10-20(2)11-14-24)29-8-6-7-9-30(29)48-32-33(40-28-19-23(39-21(3)44)12-15-25(28)36)41-43(34(32)45)31-26(37)17-22(35)18-27(31)38/h6-15,17-19,32H,4-5,16H2,1-3H3,(H,39,44)(H,40,41)
InChIKeyZBKPKHFJYXJDTD-UHFFFAOYSA-N
XLogP9.30
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.60
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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
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
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
N-(3,4-dichlorophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126341497
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dichlorophenyl)acetamide
CID 30170990
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 4038920
N-(3,5-dichlorophenyl)-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30170750
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034182
4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide
CID 136756422
N-[4-[butyl(ethyl)sulfamoyl]phenyl]acetamide
CID 2164655

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide?
The IUPAC name of 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) is N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide?
The canonical SMILES for N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide is CCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N/C1=N\c1cc(NC(C)=O)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide?
The InChIKey is ZBKPKHFJYXJDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl4N5O4S2/c1-4-5-16-42(49(46,47)24-13-10-20(2)11-14-24)29-8-6-7-9-30(29)48-32-33(40-28-19-23(39-21(3)44)12-15-25(28)36)41-43(34(32)45)31-26(37)17-22(35)18-27(31)38/h6-15,17-19,32H,4-5,16H2,1-3H3,(H,39,44)(H,40,41).
What are the key properties of N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide?
N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide has a molecular weight of 779.60 g/mol, XLogP of 9.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide is sourced from PubChem (CID 135735794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).