(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

C16H16ClFN2O4S2 — CID 90248035

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClFN2O4S2/c17-14-5-6-15(25-14)26(23,24)20-7-1-2-12(20)16(22)19-9-10-3-4-13(21)11(18)8-10/h3-6,8,12,21H,1-2,7,9H2,(H,19,22)/t12-/m0/s1
InChIKeyJASPGGHETBOAIE-LBPRGKRZSA-N
MW418.90 g/mol
LogP2.72
Rot. Bonds5

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90248035) has the molecular formula C16H16ClFN2O4S2 and a molecular weight of 418.90 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID90248035
Molecular FormulaC16H16ClFN2O4S2
Molecular Weight418.90 g/mol
Exact Mass418.02
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClFN2O4S2/c17-14-5-6-15(25-14)26(23,24)20-7-1-2-12(20)16(22)19-9-10-3-4-13(21)11(18)8-10/h3-6,8,12,21H,1-2,7,9H2,(H,19,22)/t12-/m0/s1
InChIKeyJASPGGHETBOAIE-LBPRGKRZSA-N
XLogP2.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 90248035) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(O)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JASPGGHETBOAIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClFN2O4S2/c17-14-5-6-15(25-14)26(23,24)20-7-1-2-12(20)16(22)19-9-10-3-4-13(21)11(18)8-10/h3-6,8,12,21H,1-2,7,9H2,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90248035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).