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

C22H16F3NO2S2 — CID 66906667

IUPACN-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2F)sc2ccccc12
InChIInChI=1S/C22H16F3NO2S2/c1-14-16-6-2-4-8-20(16)29-22(14)26(13-15-10-11-17(23)19(25)12-15)30(27,28)21-9-5-3-7-18(21)24/h2-12H,13H2,1H3
InChIKeyOXVKVDIYYOZBPD-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.02
Rot. Bonds5

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

N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 66906667) has the molecular formula C22H16F3NO2S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
PubChem CID66906667
Molecular FormulaC22H16F3NO2S2
Molecular Weight447.50 g/mol
Exact Mass447.06
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2F)sc2ccccc12
InChIInChI=1S/C22H16F3NO2S2/c1-14-16-6-2-4-8-20(16)29-22(14)26(13-15-10-11-17(23)19(25)12-15)30(27,28)21-9-5-3-7-18(21)24/h2-12H,13H2,1H3
InChIKeyOXVKVDIYYOZBPD-UHFFFAOYSA-N
XLogP6.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (CID 66906667) is N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is Cc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2F)sc2ccccc12.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The InChIKey is OXVKVDIYYOZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S2/c1-14-16-6-2-4-8-20(16)29-22(14)26(13-15-10-11-17(23)19(25)12-15)30(27,28)21-9-5-3-7-18(21)24/h2-12H,13H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 447.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 66906667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).