(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide

C23H32N2O4S — CID 28575528

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O4S/c1-7-22(25(30(6,27)28)20-12-9-16(3)17(4)15-20)23(26)24-18(5)19-10-13-21(14-11-19)29-8-2/h9-15,18,22H,7-8H2,1-6H3,(H,24,26)/t18-,22-/m0/s1
InChIKeyCMRBRXYYFQITQE-AVRDEDQJSA-N
MW432.59 g/mol
LogP4.12
Rot. Bonds9

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide (PubChem CID 28575528) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
PubChem CID28575528
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O4S/c1-7-22(25(30(6,27)28)20-12-9-16(3)17(4)15-20)23(26)24-18(5)19-10-13-21(14-11-19)29-8-2/h9-15,18,22H,7-8H2,1-6H3,(H,24,26)/t18-,22-/m0/s1
InChIKeyCMRBRXYYFQITQE-AVRDEDQJSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
(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
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide (CID 28575528) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide is CCOc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide?
The InChIKey is CMRBRXYYFQITQE-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-7-22(25(30(6,27)28)20-12-9-16(3)17(4)15-20)23(26)24-18(5)19-10-13-21(14-11-19)29-8-2/h9-15,18,22H,7-8H2,1-6H3,(H,24,26)/t18-,22-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide has a molecular weight of 432.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 28575528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).