4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide

C33H46Cl4N4O3S — CID 136756422

IUPAC4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C33H46Cl4N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-45(43,44)26-18-19-27(35)30(23-26)39-31-24-32(42)41(40-31)33-28(36)21-25(34)22-29(33)37/h18-19,21-23,38H,2-17,20,24H2,1H3,(H,39,40)
InChIKeyZNHWZJOWXFEWJG-UHFFFAOYSA-N
MW720.64 g/mol
LogP10.81
Rot. Bonds21

About 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide

4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide (PubChem CID 136756422) has the molecular formula C33H46Cl4N4O3S and a molecular weight of 720.64 g/mol. Its IUPAC name is 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide
PubChem CID136756422
Molecular FormulaC33H46Cl4N4O3S
Molecular Weight720.64 g/mol
Exact Mass718.20
IUPAC Name4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C33H46Cl4N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-45(43,44)26-18-19-27(35)30(23-26)39-31-24-32(42)41(40-31)33-28(36)21-25(34)22-29(33)37/h18-19,21-23,38H,2-17,20,24H2,1H3,(H,39,40)
InChIKeyZNHWZJOWXFEWJG-UHFFFAOYSA-N
XLogP10.81
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.64
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
CID 21238299
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide
CID 136621074
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
CID 106058257
N-nonylnaphthalene-2-sulfonamide
CID 19681387
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-(5-bromopentyl)-3,4-dichlorobenzenesulfonamide
CID 107323042
N-tridecylbenzenesulfonamide
CID 3514704

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide (CID 136756422) is 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide is CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.
What is the InChIKey of 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide?
The InChIKey is ZNHWZJOWXFEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl4N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-45(43,44)26-18-19-27(35)30(23-26)39-31-24-32(42)41(40-31)33-28(36)21-25(34)22-29(33)37/h18-19,21-23,38H,2-17,20,24H2,1H3,(H,39,40).
What are the key properties of 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide?
4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide has a molecular weight of 720.64 g/mol, XLogP of 10.81, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 136756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).