N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide

C22H18FNO3S2 — CID 66906986

IUPACN-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(c2cc3ccccc3s2)S(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C22H18FNO3S2/c1-27-20-13-16(11-12-19(20)23)15-24(29(25,26)18-8-3-2-4-9-18)22-14-17-7-5-6-10-21(17)28-22/h2-14H,15H2,1H3
InChIKeyMVQXYGIYBQTEEU-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.44
Rot. Bonds6

About N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide

N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 66906986) has the molecular formula C22H18FNO3S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID66906986
Molecular FormulaC22H18FNO3S2
Molecular Weight427.52 g/mol
Exact Mass427.07
IUPAC NameN-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(c2cc3ccccc3s2)S(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C22H18FNO3S2/c1-27-20-13-16(11-12-19(20)23)15-24(29(25,26)18-8-3-2-4-9-18)22-14-17-7-5-6-10-21(17)28-22/h2-14H,15H2,1H3
InChIKeyMVQXYGIYBQTEEU-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide (CID 66906986) is N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(c2cc3ccccc3s2)S(=O)(=O)c2ccccc2)ccc1F.
What is the InChIKey of N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is MVQXYGIYBQTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3S2/c1-27-20-13-16(11-12-19(20)23)15-24(29(25,26)18-8-3-2-4-9-18)22-14-17-7-5-6-10-21(17)28-22/h2-14H,15H2,1H3.
What are the key properties of N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide?
N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66906986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).