2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide

C13H21FN2O3S — CID 140917779

IUPAC2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide
SMILESCn1cccc1[C@@H](O)CNS(=O)(=O)C1CCCCC1F
InChIInChI=1S/C13H21FN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h4,6,8,10,12-13,15,17H,2-3,5,7,9H2,1H3/t10?,12-,13?/m0/s1
InChIKeyXEWQDKSBTRYUBW-YDGIUTOCSA-N
MW304.39 g/mol
LogP1.26
Rot. Bonds5

About 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide

2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide (PubChem CID 140917779) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide
PubChem CID140917779
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide
SMILESCn1cccc1[C@@H](O)CNS(=O)(=O)C1CCCCC1F
InChIInChI=1S/C13H21FN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h4,6,8,10,12-13,15,17H,2-3,5,7,9H2,1H3/t10?,12-,13?/m0/s1
InChIKeyXEWQDKSBTRYUBW-YDGIUTOCSA-N
XLogP1.26
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide?
The IUPAC name of 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide (CID 140917779) is 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide?
The canonical SMILES for 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide is Cn1cccc1[C@@H](O)CNS(=O)(=O)C1CCCCC1F.
What is the InChIKey of 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide?
The InChIKey is XEWQDKSBTRYUBW-YDGIUTOCSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h4,6,8,10,12-13,15,17H,2-3,5,7,9H2,1H3/t10?,12-,13?/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide?
2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]cyclohexane-1-sulfonamide is sourced from PubChem (CID 140917779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).