(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide

C21H27ClN2O5S — CID 100627065

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S/c1-6-19(24(30(5,26)27)16-9-7-15(22)8-10-16)21(25)23-14(2)18-13-17(28-3)11-12-20(18)29-4/h7-14,19H,6H2,1-5H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyZPDYXMYROUUUPD-IFXJQAMLSA-N
MW454.98 g/mol
LogP3.78
Rot. Bonds9

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide (PubChem CID 100627065) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
PubChem CID100627065
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S/c1-6-19(24(30(5,26)27)16-9-7-15(22)8-10-16)21(25)23-14(2)18-13-17(28-3)11-12-20(18)29-4/h7-14,19H,6H2,1-5H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyZPDYXMYROUUUPD-IFXJQAMLSA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 125057311
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 125064126
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 125054358
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 125057636
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 125052859
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133262204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide (CID 100627065) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide is CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is ZPDYXMYROUUUPD-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-6-19(24(30(5,26)27)16-9-7-15(22)8-10-16)21(25)23-14(2)18-13-17(28-3)11-12-20(18)29-4/h7-14,19H,6H2,1-5H3,(H,23,25)/t14-,19+/m0/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 454.98 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 100627065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).