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

C46H38ClF6N5O6S4 — CID 160546460

IUPAC6-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
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)nc2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N(C)C)nc2)sc2ccccc12
InChIInChI=1S/C24H22F3N3O3S2.C22H16ClF3N2O3S2/c1-16-20-6-4-5-7-21(20)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)19-12-13-22(28-14-19)29(2)3;1-14-18-4-2-3-5-19(18)32-21(14)28(33(29,30)17-10-11-20(23)27-12-17)13-15-6-8-16(9-7-15)31-22(24,25)26/h4-14H,15H2,1-3H3;2-12H,13H2,1H3
InChIKeyQXMNLBLJZJALIW-UHFFFAOYSA-N
MW1034.55 g/mol
LogP12.52
Rot. Bonds13

About 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

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 (PubChem CID 160546460) has the molecular formula C46H38ClF6N5O6S4 and a molecular weight of 1034.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID160546460
Molecular FormulaC46H38ClF6N5O6S4
Molecular Weight1034.55 g/mol
Exact Mass1033.13
IUPAC Name6-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
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)nc2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N(C)C)nc2)sc2ccccc12
InChIInChI=1S/C24H22F3N3O3S2.C22H16ClF3N2O3S2/c1-16-20-6-4-5-7-21(20)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)19-12-13-22(28-14-19)29(2)3;1-14-18-4-2-3-5-19(18)32-21(14)28(33(29,30)17-10-11-20(23)27-12-17)13-15-6-8-16(9-7-15)31-22(24,25)26/h4-14H,15H2,1-3H3;2-12H,13H2,1H3
InChIKeyQXMNLBLJZJALIW-UHFFFAOYSA-N
XLogP12.52
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.55
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 57920387
N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 131635713
6-chloro-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 57920412
4-Chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
CID 159184956
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
4-Chloro-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
CID 157609170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)nc2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N(C)C)nc2)sc2ccccc12.
What is the InChIKey of 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?
The InChIKey is QXMNLBLJZJALIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S2.C22H16ClF3N2O3S2/c1-16-20-6-4-5-7-21(20)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)19-12-13-22(28-14-19)29(2)3;1-14-18-4-2-3-5-19(18)32-21(14)28(33(29,30)17-10-11-20(23)27-12-17)13-15-6-8-16(9-7-15)31-22(24,25)26/h4-14H,15H2,1-3H3;2-12H,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1034.55 g/mol, XLogP of 12.52, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).