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

C22H28FNO3S — CID 10201315

IUPACN-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28FNO3S/c1-17(2)28(25,26)24-21-10-6-7-15-22(21,23)19-11-13-20(14-12-19)27-16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,21,24H,6-7,10,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyJCQYMWYIWXYBRN-VXKWHMMOSA-N
MW405.54 g/mol
LogP4.70
Rot. Bonds7

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

N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide (PubChem CID 10201315) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide
PubChem CID10201315
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC NameN-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28FNO3S/c1-17(2)28(25,26)24-21-10-6-7-15-22(21,23)19-11-13-20(14-12-19)27-16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,21,24H,6-7,10,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyJCQYMWYIWXYBRN-VXKWHMMOSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.70
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-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide (CID 10201315) is N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide?
The InChIKey is JCQYMWYIWXYBRN-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-17(2)28(25,26)24-21-10-6-7-15-22(21,23)19-11-13-20(14-12-19)27-16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,21,24H,6-7,10,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide?
N-[(1S,2S)-2-fluoro-2-(4-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide has a molecular weight of 405.54 g/mol, XLogP of 4.70, 7 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-phenylmethoxyphenyl)cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10201315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).