N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide

C21H23FN2O3S — CID 45279396

IUPACN-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14(2)28(25,26)24-21-9-10-27-13-20(21)16-5-3-15(4-6-16)19-8-7-18(22)11-17(19)12-23/h3-8,11,14,20-21,24H,9-10,13H2,1-2H3/t20-,21+/m1/s1
InChIKeyNWXARUMHFOKCRO-RTWAWAEBSA-N
MW402.49 g/mol
LogP3.56
Rot. Bonds5

About N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide

N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide (PubChem CID 45279396) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
PubChem CID45279396
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC NameN-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14(2)28(25,26)24-21-9-10-27-13-20(21)16-5-3-15(4-6-16)19-8-7-18(22)11-17(19)12-23/h3-8,11,14,20-21,24H,9-10,13H2,1-2H3/t20-,21+/m1/s1
InChIKeyNWXARUMHFOKCRO-RTWAWAEBSA-N
XLogP3.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide (CID 45279396) is N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(F)cc2C#N)cc1.
What is the InChIKey of N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The InChIKey is NWXARUMHFOKCRO-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-14(2)28(25,26)24-21-9-10-27-13-20(21)16-5-3-15(4-6-16)19-8-7-18(22)11-17(19)12-23/h3-8,11,14,20-21,24H,9-10,13H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide has a molecular weight of 402.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[4-(2-cyano-4-fluorophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 45279396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).