methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate

C21H24BrNO5S — CID 91120603

IUPACmethyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C1CCC(O)CC1
InChIInChI=1S/C21H24BrNO5S/c1-28-21(25)20(16-4-10-18(24)11-5-16)23-29(26,27)19-12-6-15(7-13-19)14-2-8-17(22)9-3-14/h2-3,6-9,12-13,16,18,20,23-24H,4-5,10-11H2,1H3/t16?,18?,20-/m1/s1
InChIKeyRYYKYAPLTDQAGU-OUNSHVDWSA-N
MW482.40 g/mol
LogP3.49
Rot. Bonds6

About methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate

methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate (PubChem CID 91120603) has the molecular formula C21H24BrNO5S and a molecular weight of 482.40 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
PubChem CID91120603
Molecular FormulaC21H24BrNO5S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Namemethyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C1CCC(O)CC1
InChIInChI=1S/C21H24BrNO5S/c1-28-21(25)20(16-4-10-18(24)11-5-16)23-29(26,27)19-12-6-15(7-13-19)14-2-8-17(22)9-3-14/h2-3,6-9,12-13,16,18,20,23-24H,4-5,10-11H2,1H3/t16?,18?,20-/m1/s1
InChIKeyRYYKYAPLTDQAGU-OUNSHVDWSA-N
XLogP3.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
CID 74227202
4-bromo-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816866
methyl 2-(4-hydroxycyclohexyl)-2-(methylamino)acetate
CID 58137906
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 101103825
4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 139969284
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
2-[(4-acetylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695392
2-[(4-bromophenyl)sulfonylamino]-N-cyclopropylpropanamide
CID 5025044
2-[(4-acetamidophenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62694827
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate?
The IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate (CID 91120603) is methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate?
The canonical SMILES for methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate is COC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C1CCC(O)CC1.
What is the InChIKey of methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate?
The InChIKey is RYYKYAPLTDQAGU-OUNSHVDWSA-N. The full InChI is InChI=1S/C21H24BrNO5S/c1-28-21(25)20(16-4-10-18(24)11-5-16)23-29(26,27)19-12-6-15(7-13-19)14-2-8-17(22)9-3-14/h2-3,6-9,12-13,16,18,20,23-24H,4-5,10-11H2,1H3/t16?,18?,20-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate?
methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate has a molecular weight of 482.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate is sourced from PubChem (CID 91120603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).