2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide

C25H27BrN2O5S — CID 94863060

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-17(19-11-8-12-20(26)13-19)27-25(29)21-14-23(32-2)24(33-3)15-22(21)28(34(4,30)31)16-18-9-6-5-7-10-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyYNRQFHDQEYJRAR-KRWDZBQOSA-N
MW547.47 g/mol
LogP4.92
Rot. Bonds9

About 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide

2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide (PubChem CID 94863060) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
PubChem CID94863060
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-17(19-11-8-12-20(26)13-19)27-25(29)21-14-23(32-2)24(33-3)15-22(21)28(34(4,30)31)16-18-9-6-5-7-10-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyYNRQFHDQEYJRAR-KRWDZBQOSA-N
XLogP4.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43889399
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149538
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149563
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 30150736
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 30150724
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30152346
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide (CID 94863060) is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide is COc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide?
The InChIKey is YNRQFHDQEYJRAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-17(19-11-8-12-20(26)13-19)27-25(29)21-14-23(32-2)24(33-3)15-22(21)28(34(4,30)31)16-18-9-6-5-7-10-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide?
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide has a molecular weight of 547.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 94863060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).