4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

C18H18FNO4S3 — CID 99882726

IUPAC4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc([C@@H](O)c3ccsc3)s2)cc1F
InChIInChI=1S/C18H18FNO4S3/c1-2-24-16-5-4-14(9-15(16)19)27(22,23)20-10-13-3-6-17(26-13)18(21)12-7-8-25-11-12/h3-9,11,18,20-21H,2,10H2,1H3/t18-/m0/s1
InChIKeyJGDVBKVSQFANKQ-SFHVURJKSA-N
MW427.54 g/mol
LogP3.91
Rot. Bonds8

About 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (PubChem CID 99882726) has the molecular formula C18H18FNO4S3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
PubChem CID99882726
Molecular FormulaC18H18FNO4S3
Molecular Weight427.54 g/mol
Exact Mass427.04
IUPAC Name4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc([C@@H](O)c3ccsc3)s2)cc1F
InChIInChI=1S/C18H18FNO4S3/c1-2-24-16-5-4-14(9-15(16)19)27(22,23)20-10-13-3-6-17(26-13)18(21)12-7-8-25-11-12/h3-9,11,18,20-21H,2,10H2,1H3/t18-/m0/s1
InChIKeyJGDVBKVSQFANKQ-SFHVURJKSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (CID 99882726) is 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2ccc([C@@H](O)c3ccsc3)s2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The InChIKey is JGDVBKVSQFANKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FNO4S3/c1-2-24-16-5-4-14(9-15(16)19)27(22,23)20-10-13-3-6-17(26-13)18(21)12-7-8-25-11-12/h3-9,11,18,20-21H,2,10H2,1H3/t18-/m0/s1.
What are the key properties of 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide has a molecular weight of 427.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 99882726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).