(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide

C15H22ClNO4S — CID 96533228

IUPAC(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO4S/c1-5-22(19,20)10-11(2)17(4)15(18)12(3)21-14-8-6-7-13(16)9-14/h6-9,11-12H,5,10H2,1-4H3/t11-,12+/m0/s1
InChIKeyRPZKLBQRFCSSMJ-NWDGAFQWSA-N
MW347.86 g/mol
LogP2.39
Rot. Bonds7

About (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide

(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide (PubChem CID 96533228) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide
PubChem CID96533228
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO4S/c1-5-22(19,20)10-11(2)17(4)15(18)12(3)21-14-8-6-7-13(16)9-14/h6-9,11-12H,5,10H2,1-4H3/t11-,12+/m0/s1
InChIKeyRPZKLBQRFCSSMJ-NWDGAFQWSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-(3-chlorophenoxy)-N-methyl-N-(2-methylpropyl)propanamide
CID 134058549
N-(2-chloroethyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 63391336
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
2-(3-chlorophenoxy)-N-heptan-2-ylpropanamide
CID 4097223
(2S)-2-(3-chlorophenoxy)-N-[(2R)-heptan-2-yl]propanamide
CID 40537766
2-(3-chlorophenoxy)propane-1-sulfonyl chloride
CID 112639789
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
2-[2-(3-chlorophenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034436
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 1489413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide (CID 96533228) is (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide is CCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@@H](C)Oc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide?
The InChIKey is RPZKLBQRFCSSMJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-5-22(19,20)10-11(2)17(4)15(18)12(3)21-14-8-6-7-13(16)9-14/h6-9,11-12H,5,10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide?
(2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide has a molecular weight of 347.86 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 96533228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).