methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate

C22H25BrN2O5S — CID 1001605

IUPACmethyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-30-22(27)19-9-5-6-10-20(19)24-21(26)15-25(17-7-3-2-4-8-17)31(28,29)18-13-11-16(23)12-14-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,26)
InChIKeyYCQOQQOXHBUFNK-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.20
Rot. Bonds7

About methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate

methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate (PubChem CID 1001605) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
PubChem CID1001605
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Namemethyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-30-22(27)19-9-5-6-10-20(19)24-21(26)15-25(17-7-3-2-4-8-17)31(28,29)18-13-11-16(23)12-14-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,26)
InChIKeyYCQOQQOXHBUFNK-UHFFFAOYSA-N
XLogP4.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(2-ethoxyphenyl)acetamide
CID 987652
methyl 2-[[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 45372813
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 1342586
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(4-ethylphenyl)acetamide
CID 126013240
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(3-methylphenyl)acetamide
CID 1020198
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2-methylphenyl)acetamide
CID 1002059
N-(3-acetylphenyl)-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1321078
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(3-chlorophenyl)acetamide
CID 126010478
methyl 4-[cyclohexyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]benzoate
CID 1169069
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 94861140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate (CID 1001605) is methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The InChIKey is YCQOQQOXHBUFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-30-22(27)19-9-5-6-10-20(19)24-21(26)15-25(17-7-3-2-4-8-17)31(28,29)18-13-11-16(23)12-14-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate has a molecular weight of 509.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate is sourced from PubChem (CID 1001605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).