N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide

C18H17F2NO3S2 — CID 66907016

IUPACN-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1CO
InChIInChI=1S/C18H17F2NO3S2/c1-2-26(23,24)21(10-12-7-8-15(19)16(20)9-12)18-14(11-22)13-5-3-4-6-17(13)25-18/h3-9,22H,2,10-11H2,1H3
InChIKeyMYVBLZWQBZOMQE-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.03
Rot. Bonds6

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

N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide (PubChem CID 66907016) has the molecular formula C18H17F2NO3S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide
PubChem CID66907016
Molecular FormulaC18H17F2NO3S2
Molecular Weight397.47 g/mol
Exact Mass397.06
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1CO
InChIInChI=1S/C18H17F2NO3S2/c1-2-26(23,24)21(10-12-7-8-15(19)16(20)9-12)18-14(11-22)13-5-3-4-6-17(13)25-18/h3-9,22H,2,10-11H2,1H3
InChIKeyMYVBLZWQBZOMQE-UHFFFAOYSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide (CID 66907016) is N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1CO.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The InChIKey is MYVBLZWQBZOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3S2/c1-2-26(23,24)21(10-12-7-8-15(19)16(20)9-12)18-14(11-22)13-5-3-4-6-17(13)25-18/h3-9,22H,2,10-11H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide has a molecular weight of 397.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide is sourced from PubChem (CID 66907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).