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

C21H27ClN2O4S — CID 28567324

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-20(24(29(4,26)27)18-11-9-17(22)10-12-18)21(25)23-15(3)16-7-13-19(14-8-16)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20-/m1/s1
InChIKeyRQBGKBVANHHVCM-FOIQADDNSA-N
MW438.98 g/mol
LogP4.16
Rot. Bonds9

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

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide (PubChem CID 28567324) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
PubChem CID28567324
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-20(24(29(4,26)27)18-11-9-17(22)10-12-18)21(25)23-15(3)16-7-13-19(14-8-16)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20-/m1/s1
InChIKeyRQBGKBVANHHVCM-FOIQADDNSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.16
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
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
(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)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125077340
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125076235
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide (CID 28567324) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide is CCOc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide?
The InChIKey is RQBGKBVANHHVCM-FOIQADDNSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-5-20(24(29(4,26)27)18-11-9-17(22)10-12-18)21(25)23-15(3)16-7-13-19(14-8-16)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 28567324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).