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

C22H29NO4S — CID 45279394

IUPACN-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide
SMILESCCOc1ccccc1-c1ccc([C@H]2CCOC[C@@H]2NS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C22H29NO4S/c1-4-27-22-8-6-5-7-20(22)18-11-9-17(10-12-18)19-13-14-26-15-21(19)23-28(24,25)16(2)3/h5-12,16,19,21,23H,4,13-15H2,1-3H3/t19-,21+/m1/s1
InChIKeyYUIHVYVHQYDHCY-CTNGQTDRSA-N
MW403.54 g/mol
LogP3.95
Rot. Bonds7

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

N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide (PubChem CID 45279394) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide
PubChem CID45279394
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC NameN-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide
SMILESCCOc1ccccc1-c1ccc([C@H]2CCOC[C@@H]2NS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C22H29NO4S/c1-4-27-22-8-6-5-7-20(22)18-11-9-17(10-12-18)19-13-14-26-15-21(19)23-28(24,25)16(2)3/h5-12,16,19,21,23H,4,13-15H2,1-3H3/t19-,21+/m1/s1
InChIKeyYUIHVYVHQYDHCY-CTNGQTDRSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide (CID 45279394) is N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide is CCOc1ccccc1-c1ccc([C@H]2CCOC[C@@H]2NS(=O)(=O)C(C)C)cc1.
What is the InChIKey of N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide?
The InChIKey is YUIHVYVHQYDHCY-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-27-22-8-6-5-7-20(22)18-11-9-17(10-12-18)19-13-14-26-15-21(19)23-28(24,25)16(2)3/h5-12,16,19,21,23H,4,13-15H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide?
N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide has a molecular weight of 403.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[4-(2-ethoxyphenyl)phenyl]oxan-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 45279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).