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

C43H39Cl8N5O4S2 — CID 91541560

IUPACN-[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
SMILESCCCCCCCCN(c1ccccc1Sc1c(Nc2cc(NCOc3c(Cl)cccc3Cl)ccc2Cl)[nH]n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1=O)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/h8-9,11-21,23,52-54H,3-7,10,22,24H2,1-2H3
InChIKeyIPSVQYDSXZBHMG-UHFFFAOYSA-N
MW1037.57 g/mol
LogP15.60
Rot. Bonds19

About 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

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 (PubChem CID 91541560) has the molecular formula C43H39Cl8N5O4S2 and a molecular weight of 1037.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91541560
Molecular FormulaC43H39Cl8N5O4S2
Molecular Weight1037.57 g/mol
Exact Mass1033.00
IUPAC NameN-[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
SMILESCCCCCCCCN(c1ccccc1Sc1c(Nc2cc(NCOc3c(Cl)cccc3Cl)ccc2Cl)[nH]n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1=O)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/h8-9,11-21,23,52-54H,3-7,10,22,24H2,1-2H3
InChIKeyIPSVQYDSXZBHMG-UHFFFAOYSA-N
XLogP15.60
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.57
LogP ≤ 515.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN(c1ccccc1Sc1c(Nc2cc(NCOc3c(Cl)cccc3Cl)ccc2Cl)[nH]n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is IPSVQYDSXZBHMG-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/h8-9,11-21,23,52-54H,3-7,10,22,24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1037.57 g/mol, XLogP of 15.60, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91541560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).