(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide

C16H22Cl2N2O4S — CID 97064260

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22Cl2N2O4S/c1-11(24-15-4-3-13(17)9-14(15)18)16(21)19-10-12-5-7-20(8-6-12)25(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyGHRVVJIBJSHNBX-NSHDSACASA-N
MW409.34 g/mol
LogP2.55
Rot. Bonds6

About (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide (PubChem CID 97064260) has the molecular formula C16H22Cl2N2O4S and a molecular weight of 409.34 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
PubChem CID97064260
Molecular FormulaC16H22Cl2N2O4S
Molecular Weight409.34 g/mol
Exact Mass408.07
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22Cl2N2O4S/c1-11(24-15-4-3-13(17)9-14(15)18)16(21)19-10-12-5-7-20(8-6-12)25(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyGHRVVJIBJSHNBX-NSHDSACASA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3-hydroxycyclopentyl)methyl]propanamide
CID 103280459
2-(2,4-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 108736187
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxypropyl]propanamide
CID 39950205
2-(2,4-dichlorophenoxy)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]propanamide
CID 60535283
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 55566141
N-[2-(benzenesulfonyl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 55734024
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-methylbutyl]propanamide
CID 2291416
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide (CID 97064260) is (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide?
The InChIKey is GHRVVJIBJSHNBX-NSHDSACASA-N. The full InChI is InChI=1S/C16H22Cl2N2O4S/c1-11(24-15-4-3-13(17)9-14(15)18)16(21)19-10-12-5-7-20(8-6-12)25(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide has a molecular weight of 409.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide is sourced from PubChem (CID 97064260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).