methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate

C16H22BrNO4S — CID 74227202

IUPACmethyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h7-10,12,15,18H,2-6,11H2,1H3/t15-/m0/s1
InChIKeyVGZFCWOWRFPGFQ-HNNXBMFYSA-N
MW404.33 g/mol
LogP3.24
Rot. Bonds6

About methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate

methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate (PubChem CID 74227202) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
PubChem CID74227202
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Namemethyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h7-10,12,15,18H,2-6,11H2,1H3/t15-/m0/s1
InChIKeyVGZFCWOWRFPGFQ-HNNXBMFYSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate
CID 3846926
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
CID 91120603
2-[(4-bromophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 2955440
(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 6724357
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentylpropanamide
CID 40746707
4-bromo-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816866
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate (CID 74227202) is methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate?
The InChIKey is VGZFCWOWRFPGFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h7-10,12,15,18H,2-6,11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate?
methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate has a molecular weight of 404.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate is sourced from PubChem (CID 74227202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).