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

C43H39Cl8N5O4S2 — CID 135722838

IUPACN-[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
SMILESCCCCCCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)N/C1=N\c1cc(NCOc2c(Cl)cccc2Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H39Cl8N5O4S2/c1-3-4-5-6-7-10-22-55(62(58,59)27-19-16-25(2)17-20-27)32-14-8-9-15-33(32)61-41-42(54-56(43(41)57)39-37(50)35(48)34(47)36(49)38(39)51)53-31-23-26(18-21-28(31)44)52-24-60-40-29(45)12-11-13-30(40)46/h8-9,11-21,23,41,52H,3-7,10,22,24H2,1-2H3,(H,53,54)
InChIKeyYLFHSBLAWVXMOZ-UHFFFAOYSA-N
MW1037.57 g/mol
LogP14.97
Rot. Bonds18

About 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

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 (PubChem CID 135722838) has the molecular formula C43H39Cl8N5O4S2 and a molecular weight of 1037.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135722838
Molecular FormulaC43H39Cl8N5O4S2
Molecular Weight1037.57 g/mol
Exact Mass1033.00
IUPAC NameN-[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
SMILESCCCCCCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)N/C1=N\c1cc(NCOc2c(Cl)cccc2Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H39Cl8N5O4S2/c1-3-4-5-6-7-10-22-55(62(58,59)27-19-16-25(2)17-20-27)32-14-8-9-15-33(32)61-41-42(54-56(43(41)57)39-37(50)35(48)34(47)36(49)38(39)51)53-31-23-26(18-21-28(31)44)52-24-60-40-29(45)12-11-13-30(40)46/h8-9,11-21,23,41,52H,3-7,10,22,24H2,1-2H3,(H,53,54)
InChIKeyYLFHSBLAWVXMOZ-UHFFFAOYSA-N
XLogP14.97
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.57
LogP ≤ 514.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[2-[[5-[2-chloro-5-[(2,6-dichlorophenoxy)methylamino]anilino]-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-4-yl]sulfanyl]phenyl]-4-methyl-N-octylbenzenesulfonamide
CID 91541560
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]-2-(2,4-dimethylphenoxy)butanamide
CID 136089027
N-[2-[3-[2-chloro-5-[(2,6-dichlorophenoxy)methylamino]phenyl]imino-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(2,4-dimethylphenoxy)butanamide
CID 136116761
(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate
CID 135960887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN(c1ccccc1SC1C(=O)N(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)N/C1=N\c1cc(NCOc2c(Cl)cccc2Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is YLFHSBLAWVXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39Cl8N5O4S2/c1-3-4-5-6-7-10-22-55(62(58,59)27-19-16-25(2)17-20-27)32-14-8-9-15-33(32)61-41-42(54-56(43(41)57)39-37(50)35(48)34(47)36(49)38(39)51)53-31-23-26(18-21-28(31)44)52-24-60-40-29(45)12-11-13-30(40)46/h8-9,11-21,23,41,52H,3-7,10,22,24H2,1-2H3,(H,53,54).
What are the key properties of 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?
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 has a molecular weight of 1037.57 g/mol, XLogP of 14.97, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135722838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).