methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate

C22H28BrNO6S — CID 44602008

IUPACmethyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H28BrNO6S/c1-15(2)10-20(22(25)30-5)24(31(26,27)21-9-7-6-8-19(21)23)14-16-11-17(28-3)13-18(12-16)29-4/h6-9,11-13,15,20H,10,14H2,1-5H3
InChIKeyICXRGWGEGANCTI-UHFFFAOYSA-N
MW514.44 g/mol
LogP4.24
Rot. Bonds10

About methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate

methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate (PubChem CID 44602008) has the molecular formula C22H28BrNO6S and a molecular weight of 514.44 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate
PubChem CID44602008
Molecular FormulaC22H28BrNO6S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Namemethyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H28BrNO6S/c1-15(2)10-20(22(25)30-5)24(31(26,27)21-9-7-6-8-19(21)23)14-16-11-17(28-3)13-18(12-16)29-4/h6-9,11-13,15,20H,10,14H2,1-5H3
InChIKeyICXRGWGEGANCTI-UHFFFAOYSA-N
XLogP4.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate (CID 44602008) is methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate?
The InChIKey is ICXRGWGEGANCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO6S/c1-15(2)10-20(22(25)30-5)24(31(26,27)21-9-7-6-8-19(21)23)14-16-11-17(28-3)13-18(12-16)29-4/h6-9,11-13,15,20H,10,14H2,1-5H3.
What are the key properties of methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate?
methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate has a molecular weight of 514.44 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)sulfonyl-[(3,5-dimethoxyphenyl)methyl]amino]-4-methylpentanoate is sourced from PubChem (CID 44602008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).