N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide

C21H26FNO3S — CID 10135068

IUPACN-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H26FNO3S/c1-16(2)27(24,25)23-20-10-6-7-15-21(20,22)17-11-13-19(14-12-17)26-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20,23H,6-7,10,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyIUVLFWVRTGGAKS-SFTDATJTSA-N
MW391.51 g/mol
LogP4.91
Rot. Bonds6

About N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide

N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide (PubChem CID 10135068) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide
PubChem CID10135068
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC NameN-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H26FNO3S/c1-16(2)27(24,25)23-20-10-6-7-15-21(20,22)17-11-13-19(14-12-17)26-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20,23H,6-7,10,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyIUVLFWVRTGGAKS-SFTDATJTSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide (CID 10135068) is N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The InChIKey is IUVLFWVRTGGAKS-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-16(2)27(24,25)23-20-10-6-7-15-21(20,22)17-11-13-19(14-12-17)26-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20,23H,6-7,10,15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide?
N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide has a molecular weight of 391.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-fluoro-2-(4-phenoxyphenyl)cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10135068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).