3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

C19H16ClFN2O4S2 — CID 55369815

IUPAC3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O4S2/c20-17-13-5-3-11(21)9-16(13)28-18(17)19(25)22-14-10-12(4-6-15(14)24)29(26,27)23-7-1-2-8-23/h3-6,9-10,24H,1-2,7-8H2,(H,22,25)
InChIKeyHPNLBSFFKBMZSN-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 55369815) has the molecular formula C19H16ClFN2O4S2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID55369815
Molecular FormulaC19H16ClFN2O4S2
Molecular Weight454.93 g/mol
Exact Mass454.02
IUPAC Name3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O4S2/c20-17-13-5-3-11(21)9-16(13)28-18(17)19(25)22-14-10-12(4-6-15(14)24)29(26,27)23-7-1-2-8-23/h3-6,9-10,24H,1-2,7-8H2,(H,22,25)
InChIKeyHPNLBSFFKBMZSN-UHFFFAOYSA-N
XLogP4.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (CID 55369815) is 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HPNLBSFFKBMZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S2/c20-17-13-5-3-11(21)9-16(13)28-18(17)19(25)22-14-10-12(4-6-15(14)24)29(26,27)23-7-1-2-8-23/h3-6,9-10,24H,1-2,7-8H2,(H,22,25).
What are the key properties of 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55369815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).