N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

C26H24F3N3O4S2 — CID 131635713

IUPACN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12
InChIInChI=1S/C26H24F3N3O4S2/c1-18-22-4-2-3-5-23(22)37-25(18)32(17-19-6-8-20(9-7-19)36-26(27,28)29)38(33,34)21-10-11-24(30-16-21)31-12-14-35-15-13-31/h2-11,16H,12-15,17H2,1H3
InChIKeySFKAGXQYUUREMH-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.74
Rot. Bonds7

About N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 131635713) has the molecular formula C26H24F3N3O4S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID131635713
Molecular FormulaC26H24F3N3O4S2
Molecular Weight563.62 g/mol
Exact Mass563.12
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12
InChIInChI=1S/C26H24F3N3O4S2/c1-18-22-4-2-3-5-23(22)37-25(18)32(17-19-6-8-20(9-7-19)36-26(27,28)29)38(33,34)21-10-11-24(30-16-21)31-12-14-35-15-13-31/h2-11,16H,12-15,17H2,1H3
InChIKeySFKAGXQYUUREMH-UHFFFAOYSA-N
XLogP5.74
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (CID 131635713) is N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is SFKAGXQYUUREMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S2/c1-18-22-4-2-3-5-23(22)37-25(18)32(17-19-6-8-20(9-7-19)36-26(27,28)29)38(33,34)21-10-11-24(30-16-21)31-12-14-35-15-13-31/h2-11,16H,12-15,17H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 563.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 131635713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).