N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide

C16H25NO4S — CID 70818397

IUPACN-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COC[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-4-22(18,19)17-16-11-20-9-14(16)10-21-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16-17H,4,9-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyNGNBOFYTCVZEIT-ZBFHGGJFSA-N
MW327.45 g/mol
LogP2.14
Rot. Bonds7

About N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide

N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide (PubChem CID 70818397) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide
PubChem CID70818397
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC NameN-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COC[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-4-22(18,19)17-16-11-20-9-14(16)10-21-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16-17H,4,9-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyNGNBOFYTCVZEIT-ZBFHGGJFSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.14
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-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide (CID 70818397) is N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1COC[C@@H]1COc1ccc(C(C)C)cc1.
What is the InChIKey of N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide?
The InChIKey is NGNBOFYTCVZEIT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-4-22(18,19)17-16-11-20-9-14(16)10-21-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16-17H,4,9-11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide?
N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide has a molecular weight of 327.45 g/mol, XLogP of 2.14, 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-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide is sourced from PubChem (CID 70818397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).