N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide

C20H25BrN2O5S — CID 30149538

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
SMILESCCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25BrN2O5S/c1-6-23(29(5,25)26)17-12-19(28-4)18(27-3)11-16(17)20(24)22-13(2)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyIOHVPTRQXPTKIU-ZDUSSCGKSA-N
MW485.40 g/mol
LogP3.74
Rot. Bonds8

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide (PubChem CID 30149538) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
PubChem CID30149538
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
SMILESCCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25BrN2O5S/c1-6-23(29(5,25)26)17-12-19(28-4)18(27-3)11-16(17)20(24)22-13(2)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyIOHVPTRQXPTKIU-ZDUSSCGKSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149563
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
CID 94863060
2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxy-N-methylbenzamide
CID 30148750
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43889399
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethylsulfonyl(methyl)amino]-4,5-dimethoxybenzamide
CID 30150470
2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(2-methoxyphenyl)benzamide
CID 30149122
N-[1-(4-bromophenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 60666490
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
N-cyclohexyl-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30148805
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide
CID 107869019
2-[ethyl(methylsulfonyl)amino]-N-(5-fluoro-2-methylphenyl)-4,5-dimethoxybenzamide
CID 30149643

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide (CID 30149538) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide is CCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The InChIKey is IOHVPTRQXPTKIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-6-23(29(5,25)26)17-12-19(28-4)18(27-3)11-16(17)20(24)22-13(2)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide has a molecular weight of 485.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 30149538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).