N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide

C18H19FN2O3S2 — CID 66907258

IUPACN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)O
InChIInChI=1S/C18H19FN2O3S2/c1-3-26(23,24)21(11-13-8-9-20-16(19)10-13)18-17(12(2)22)14-6-4-5-7-15(14)25-18/h4-10,12,22H,3,11H2,1-2H3
InChIKeyMTPGDKXHOIODMR-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.85
Rot. Bonds6

About N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide

N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide (PubChem CID 66907258) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide
PubChem CID66907258
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC NameN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)O
InChIInChI=1S/C18H19FN2O3S2/c1-3-26(23,24)21(11-13-8-9-20-16(19)10-13)18-17(12(2)22)14-6-4-5-7-15(14)25-18/h4-10,12,22H,3,11H2,1-2H3
InChIKeyMTPGDKXHOIODMR-UHFFFAOYSA-N
XLogP3.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide (CID 66907258) is N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)O.
What is the InChIKey of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
The InChIKey is MTPGDKXHOIODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-3-26(23,24)21(11-13-8-9-20-16(19)10-13)18-17(12(2)22)14-6-4-5-7-15(14)25-18/h4-10,12,22H,3,11H2,1-2H3.
What are the key properties of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide?
N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide has a molecular weight of 394.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(1-hydroxyethyl)-1-benzothiophen-2-yl]ethanesulfonamide is sourced from PubChem (CID 66907258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).