(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide

C21H28N2O4S — CID 125054340

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S/c1-14-11-12-15(2)19(13-14)23(28(6,25)26)17(4)21(24)22-16(3)18-9-7-8-10-20(18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyRVPQQQORKJLALV-IRXDYDNUSA-N
MW404.53 g/mol
LogP3.34
Rot. Bonds7

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide (PubChem CID 125054340) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
PubChem CID125054340
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S/c1-14-11-12-15(2)19(13-14)23(28(6,25)26)17(4)21(24)22-16(3)18-9-7-8-10-20(18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyRVPQQQORKJLALV-IRXDYDNUSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
N-[1-(4-fluorophenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132663186
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 28631757
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 133160162
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125082559
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132669624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide (CID 125054340) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide is COc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?
The InChIKey is RVPQQQORKJLALV-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-11-12-15(2)19(13-14)23(28(6,25)26)17(4)21(24)22-16(3)18-9-7-8-10-20(18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 125054340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).