(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide

C20H25ClN2O5S — CID 125066082

IUPAC(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-15(20(24)22-11-12-28-14-16-7-5-4-6-8-16)23(29(3,25)26)17-9-10-19(27-2)18(21)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyZXRGVXZUTAJDLF-OAHLLOKOSA-N
MW440.95 g/mol
LogP2.84
Rot. Bonds10

About (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide (PubChem CID 125066082) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
PubChem CID125066082
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-15(20(24)22-11-12-28-14-16-7-5-4-6-8-16)23(29(3,25)26)17-9-10-19(27-2)18(21)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyZXRGVXZUTAJDLF-OAHLLOKOSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 133185523
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125088242
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 132662735
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
CID 125066054
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[3-(2-methoxyphenyl)propyl]propanamide
CID 132671710
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99971461
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide (CID 125066082) is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide is COc1ccc(N([C@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide?
The InChIKey is ZXRGVXZUTAJDLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-15(20(24)22-11-12-28-14-16-7-5-4-6-8-16)23(29(3,25)26)17-9-10-19(27-2)18(21)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide?
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide has a molecular weight of 440.95 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide is sourced from PubChem (CID 125066082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).