(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

C21H28N2O7S2 — CID 125087700

IUPAC(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O7S2/c1-14(16-7-10-18(11-8-16)31(5,25)26)22-21(24)15(2)23(32(6,27)28)17-9-12-19(29-3)20(13-17)30-4/h7-15H,1-6H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyXZBKOKOGRFKBTN-LSDHHAIUSA-N
MW484.60 g/mol
LogP2.14
Rot. Bonds9

About (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 125087700) has the molecular formula C21H28N2O7S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID125087700
Molecular FormulaC21H28N2O7S2
Molecular Weight484.60 g/mol
Exact Mass484.13
IUPAC Name(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O7S2/c1-14(16-7-10-18(11-8-16)31(5,25)26)22-21(24)15(2)23(32(6,27)28)17-9-12-19(29-3)20(13-17)30-4/h7-15H,1-6H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyXZBKOKOGRFKBTN-LSDHHAIUSA-N
XLogP2.14
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125083726
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125082559
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28573177
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 99948303
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165715
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125086281
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673413
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 125087700) is (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is XZBKOKOGRFKBTN-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H28N2O7S2/c1-14(16-7-10-18(11-8-16)31(5,25)26)22-21(24)15(2)23(32(6,27)28)17-9-12-19(29-3)20(13-17)30-4/h7-15H,1-6H3,(H,22,24)/t14-,15+/m0/s1.
What are the key properties of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 484.60 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 125087700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).