2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C19H23BrN2O5S2 — CID 30245380

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1cc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C19H23BrN2O5S2/c1-13-11-16(7-10-18(13)20)22(29(4,26)27)12-19(23)21-14(2)15-5-8-17(9-6-15)28(3,24)25/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyBYEDYXTXDMUFFR-AWEZNQCLSA-N
MW503.44 g/mol
LogP2.80
Rot. Bonds7

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 30245380) has the molecular formula C19H23BrN2O5S2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID30245380
Molecular FormulaC19H23BrN2O5S2
Molecular Weight503.44 g/mol
Exact Mass502.02
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1cc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C19H23BrN2O5S2/c1-13-11-16(7-10-18(13)20)22(29(4,26)27)12-19(23)21-14(2)15-5-8-17(9-6-15)28(3,24)25/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyBYEDYXTXDMUFFR-AWEZNQCLSA-N
XLogP2.80
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133165111
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30223744
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30303519
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133209974
N-[1-(4-methylsulfonylphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901779
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30208372
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213474

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 30245380) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is Cc1cc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is BYEDYXTXDMUFFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23BrN2O5S2/c1-13-11-16(7-10-18(13)20)22(29(4,26)27)12-19(23)21-14(2)15-5-8-17(9-6-15)28(3,24)25/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 503.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 30245380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).