methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate

C15H15BrN2O4S — CID 60548931

IUPACmethyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-22-15(19)9-14(11-4-6-12(16)7-5-11)18-23(20,21)13-3-2-8-17-10-13/h2-8,10,14,18H,9H2,1H3
InChIKeyANYVXYYTPKARIO-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate

methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate (PubChem CID 60548931) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
PubChem CID60548931
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC Namemethyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-22-15(19)9-14(11-4-6-12(16)7-5-11)18-23(20,21)13-3-2-8-17-10-13/h2-8,10,14,18H,9H2,1H3
InChIKeyANYVXYYTPKARIO-UHFFFAOYSA-N
XLogP2.43
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)pyridine-3-sulfonamide
CID 131899465
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 24691769
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 60602682
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
N-(4-hydroxybutan-2-yl)pyridine-3-sulfonamide
CID 115477930

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate (CID 60548931) is methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate is COC(=O)CC(NS(=O)(=O)c1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate?
The InChIKey is ANYVXYYTPKARIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c1-22-15(19)9-14(11-4-6-12(16)7-5-11)18-23(20,21)13-3-2-8-17-10-13/h2-8,10,14,18H,9H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate?
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate has a molecular weight of 399.27 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate is sourced from PubChem (CID 60548931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).