N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide

C23H18F4N2O3S2 — CID 131635688

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1
InChIInChI=1S/C23H18F4N2O3S2/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyKTMFAOVLNJOJHM-UHFFFAOYSA-N
MW510.53 g/mol
LogP6.17
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide (PubChem CID 131635688) has the molecular formula C23H18F4N2O3S2 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
PubChem CID131635688
Molecular FormulaC23H18F4N2O3S2
Molecular Weight510.53 g/mol
Exact Mass510.07
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1
InChIInChI=1S/C23H18F4N2O3S2/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyKTMFAOVLNJOJHM-UHFFFAOYSA-N
XLogP6.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide (CID 131635688) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
The InChIKey is KTMFAOVLNJOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3S2/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide has a molecular weight of 510.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methoxy-N-(3-methyl-1-benzothiophen-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 131635688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).