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

C21H14BrF3N2O3S2 — CID 66907066

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C21H14BrF3N2O3S2/c22-19-17-5-1-2-6-18(17)31-20(19)27(32(28,29)16-4-3-11-26-12-16)13-14-7-9-15(10-8-14)30-21(23,24)25/h1-12H,13H2
InChIKeyRXMIMGZHOSAISH-UHFFFAOYSA-N
MW543.39 g/mol
LogP6.35
Rot. Bonds6

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

N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 66907066) has the molecular formula C21H14BrF3N2O3S2 and a molecular weight of 543.39 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID66907066
Molecular FormulaC21H14BrF3N2O3S2
Molecular Weight543.39 g/mol
Exact Mass541.96
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C21H14BrF3N2O3S2/c22-19-17-5-1-2-6-18(17)31-20(19)27(32(28,29)16-4-3-11-26-12-16)13-14-7-9-15(10-8-14)30-21(23,24)25/h1-12H,13H2
InChIKeyRXMIMGZHOSAISH-UHFFFAOYSA-N
XLogP6.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (CID 66907066) is N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is O=S(=O)(c1cccnc1)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is RXMIMGZHOSAISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O3S2/c22-19-17-5-1-2-6-18(17)31-20(19)27(32(28,29)16-4-3-11-26-12-16)13-14-7-9-15(10-8-14)30-21(23,24)25/h1-12H,13H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 543.39 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66907066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).