N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C24H21F3N2O3S2 — CID 66907067

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)sc2ccccc12
InChIInChI=1S/C24H21F3N2O3S2/c1-17-21-5-2-3-6-22(21)33-23(17)29(16-4-13-24(25,26)27)34(30,31)20-9-7-18(8-10-20)32-19-11-14-28-15-12-19/h2-3,5-12,14-15H,4,13,16H2,1H3
InChIKeyMUNHCLSWMAVRJX-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.93
Rot. Bonds8

About N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 66907067) has the molecular formula C24H21F3N2O3S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID66907067
Molecular FormulaC24H21F3N2O3S2
Molecular Weight506.57 g/mol
Exact Mass506.09
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)sc2ccccc12
InChIInChI=1S/C24H21F3N2O3S2/c1-17-21-5-2-3-6-22(21)33-23(17)29(16-4-13-24(25,26)27)34(30,31)20-9-7-18(8-10-20)32-19-11-14-28-15-12-19/h2-3,5-12,14-15H,4,13,16H2,1H3
InChIKeyMUNHCLSWMAVRJX-UHFFFAOYSA-N
XLogP6.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 66907067) is N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide is Cc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is MUNHCLSWMAVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S2/c1-17-21-5-2-3-6-22(21)33-23(17)29(16-4-13-24(25,26)27)34(30,31)20-9-7-18(8-10-20)32-19-11-14-28-15-12-19/h2-3,5-12,14-15H,4,13,16H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 506.57 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 66907067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).