[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H23BrN2O5S — CID 30522169

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Br)cc2)CC1
InChIInChI=1S/C21H23BrN2O5S/c1-15-10-12-24(13-11-15)30(27,28)17-8-6-16(7-9-17)21(26)29-14-20(25)23-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25)
InChIKeyZFQMCXKZMSPMPI-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.67
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 30522169) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID30522169
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Br)cc2)CC1
InChIInChI=1S/C21H23BrN2O5S/c1-15-10-12-24(13-11-15)30(27,28)17-8-6-16(7-9-17)21(26)29-14-20(25)23-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25)
InChIKeyZFQMCXKZMSPMPI-UHFFFAOYSA-N
XLogP3.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30478014
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320780
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 30522169) is [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Br)cc2)CC1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ZFQMCXKZMSPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-15-10-12-24(13-11-15)30(27,28)17-8-6-16(7-9-17)21(26)29-14-20(25)23-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 495.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 30522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).