(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

C22H30N2O4S — CID 94027434

IUPAC(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-12-8-16(3)9-13-19)22(25)23-17(4)18-10-14-20(15-11-18)28-7-2/h8-15,17,21H,6-7H2,1-5H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyFNTYXVBYYPSZSY-LAUBAEHRSA-N
MW418.56 g/mol
LogP3.82
Rot. Bonds9

About (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 94027434) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID94027434
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-12-8-16(3)9-13-19)22(25)23-17(4)18-10-14-20(15-11-18)28-7-2/h8-15,17,21H,6-7H2,1-5H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyFNTYXVBYYPSZSY-LAUBAEHRSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132669090
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92671594
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 99131220
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide
CID 125044173

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (CID 94027434) is (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is CCOc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FNTYXVBYYPSZSY-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-12-8-16(3)9-13-19)22(25)23-17(4)18-10-14-20(15-11-18)28-7-2/h8-15,17,21H,6-7H2,1-5H3,(H,23,25)/t17-,21+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 94027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).