N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide

C32H48F2N2O6S2 — CID 159569007

IUPACN-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCOc1ccc([C@@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1.COc1ccc([C@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1
InChIInChI=1S/2C16H24FNO3S/c2*1-12(2)22(19,20)18-15-6-4-5-11-16(15,17)13-7-9-14(21-3)10-8-13/h2*7-10,12,15,18H,4-6,11H2,1-3H3/t15-,16+;15-,16-/m00/s1
InChIKeyMHOOCXHLLGPJBU-GQRVHJAWSA-N
MW658.87 g/mol
LogP6.26
Rot. Bonds10

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

N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide (PubChem CID 159569007) has the molecular formula C32H48F2N2O6S2 and a molecular weight of 658.87 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide
PubChem CID159569007
Molecular FormulaC32H48F2N2O6S2
Molecular Weight658.87 g/mol
Exact Mass658.29
IUPAC NameN-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCOc1ccc([C@@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1.COc1ccc([C@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1
InChIInChI=1S/2C16H24FNO3S/c2*1-12(2)22(19,20)18-15-6-4-5-11-16(15,17)13-7-9-14(21-3)10-8-13/h2*7-10,12,15,18H,4-6,11H2,1-3H3/t15-,16+;15-,16-/m00/s1
InChIKeyMHOOCXHLLGPJBU-GQRVHJAWSA-N
XLogP6.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide (CID 159569007) is N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide is COc1ccc([C@@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1.COc1ccc([C@]2(F)CCCC[C@@H]2NS(=O)(=O)C(C)C)cc1.
What is the InChIKey of N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The InChIKey is MHOOCXHLLGPJBU-GQRVHJAWSA-N. The full InChI is InChI=1S/2C16H24FNO3S/c2*1-12(2)22(19,20)18-15-6-4-5-11-16(15,17)13-7-9-14(21-3)10-8-13/h2*7-10,12,15,18H,4-6,11H2,1-3H3/t15-,16+;15-,16-/m00/s1.
What are the key properties of N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide?
N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide has a molecular weight of 658.87 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 159569007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).