2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide

C45H33ClF8N4O5S4 — CID 159434386

IUPAC2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
SMILESCOc1ncccc1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccnc2Cl)sc2ccccc12
InChIInChI=1S/C23H18F4N2O3S2.C22H15ClF4N2O2S2/c1-14-16-6-3-4-7-19(16)33-22(14)29(34(30,31)20-8-5-11-28-21(20)32-2)13-15-9-10-18(24)17(12-15)23(25,26)27;1-13-15-5-2-3-6-18(15)32-21(13)29(33(30,31)19-7-4-10-28-20(19)23)12-14-8-9-17(24)16(11-14)22(25,26)27/h3-12H,13H2,1-2H3;2-11H,12H2,1H3
InChIKeyLRJUPUJRFCQPFF-UHFFFAOYSA-N
MW1025.49 g/mol
LogP12.98
Rot. Bonds11

About 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide

2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide (PubChem CID 159434386) has the molecular formula C45H33ClF8N4O5S4 and a molecular weight of 1025.49 g/mol. Its IUPAC name is 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
PubChem CID159434386
Molecular FormulaC45H33ClF8N4O5S4
Molecular Weight1025.49 g/mol
Exact Mass1024.09
IUPAC Name2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
SMILESCOc1ncccc1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccnc2Cl)sc2ccccc12
InChIInChI=1S/C23H18F4N2O3S2.C22H15ClF4N2O2S2/c1-14-16-6-3-4-7-19(16)33-22(14)29(34(30,31)20-8-5-11-28-21(20)32-2)13-15-9-10-18(24)17(12-15)23(25,26)27;1-13-15-5-2-3-6-18(15)32-21(13)29(33(30,31)19-7-4-10-28-20(19)23)12-14-8-9-17(24)16(11-14)22(25,26)27/h3-12H,13H2,1-2H3;2-11H,12H2,1H3
InChIKeyLRJUPUJRFCQPFF-UHFFFAOYSA-N
XLogP12.98
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.49
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide with MolForge

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
CID 57920472
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
CID 131635688
6-chloro-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 57920412
2-[2-[(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine;S-(6-methoxy-3-pyridinyl)thiohydroxylamine
CID 145669740
6-chloro-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide;6-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 160546460

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide (CID 159434386) is 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide is COc1ncccc1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccnc2Cl)sc2ccccc12.
What is the InChIKey of 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The InChIKey is LRJUPUJRFCQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3S2.C22H15ClF4N2O2S2/c1-14-16-6-3-4-7-19(16)33-22(14)29(34(30,31)20-8-5-11-28-21(20)32-2)13-15-9-10-18(24)17(12-15)23(25,26)27;1-13-15-5-2-3-6-18(15)32-21(13)29(33(30,31)19-7-4-10-28-20(19)23)12-14-8-9-17(24)16(11-14)22(25,26)27/h3-12H,13H2,1-2H3;2-11H,12H2,1H3.
What are the key properties of 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide has a molecular weight of 1025.49 g/mol, XLogP of 12.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 159434386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).