(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide

C21H26Cl2N2O5S — CID 125057311

IUPAC(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O5S/c1-6-19(25(31(5,27)28)14-7-9-17(22)18(23)11-14)21(26)24-13(2)16-12-15(29-3)8-10-20(16)30-4/h7-13,19H,6H2,1-5H3,(H,24,26)/t13-,19-/m1/s1
InChIKeyFNHIGHDKHRBVBP-BFUOFWGJSA-N
MW489.42 g/mol
LogP4.43
Rot. Bonds9

About (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide (PubChem CID 125057311) has the molecular formula C21H26Cl2N2O5S and a molecular weight of 489.42 g/mol. Its IUPAC name is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
PubChem CID125057311
Molecular FormulaC21H26Cl2N2O5S
Molecular Weight489.42 g/mol
Exact Mass488.09
IUPAC Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O5S/c1-6-19(25(31(5,27)28)14-7-9-17(22)18(23)11-14)21(26)24-13(2)16-12-15(29-3)8-10-20(16)30-4/h7-13,19H,6H2,1-5H3,(H,24,26)/t13-,19-/m1/s1
InChIKeyFNHIGHDKHRBVBP-BFUOFWGJSA-N
XLogP4.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217428
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125085735
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-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 125064126
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide (CID 125057311) is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is FNHIGHDKHRBVBP-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H26Cl2N2O5S/c1-6-19(25(31(5,27)28)14-7-9-17(22)18(23)11-14)21(26)24-13(2)16-12-15(29-3)8-10-20(16)30-4/h7-13,19H,6H2,1-5H3,(H,24,26)/t13-,19-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide?
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 489.42 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 125057311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).