(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

C22H29ClN2O4S — CID 125086719

IUPAC(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-13-10-15(3)19(11-14(13)2)16(4)24-22(26)17(5)25(30(7,27)28)20-12-18(23)8-9-21(20)29-6/h8-12,16-17H,1-7H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyVVYISNAFOCLCOQ-DLBZAZTESA-N
MW453.00 g/mol
LogP4.31
Rot. Bonds7

About (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (PubChem CID 125086719) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
PubChem CID125086719
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-13-10-15(3)19(11-14(13)2)16(4)24-22(26)17(5)25(30(7,27)28)20-12-18(23)8-9-21(20)29-6/h8-12,16-17H,1-7H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyVVYISNAFOCLCOQ-DLBZAZTESA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125083131
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 125057636
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 30397994
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 7379124
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125064925
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (CID 125086719) is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The InChIKey is VVYISNAFOCLCOQ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-13-10-15(3)19(11-14(13)2)16(4)24-22(26)17(5)25(30(7,27)28)20-12-18(23)8-9-21(20)29-6/h8-12,16-17H,1-7H3,(H,24,26)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide has a molecular weight of 453.00 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125086719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).