methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate

C20H18BrNO5S2 — CID 71548999

IUPACmethyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC
InChIInChI=1S/C20H18BrNO5S2/c1-26-19(23)12-28-18-11-17(15-5-3-4-6-16(15)20(18)27-2)22-29(24,25)14-9-7-13(21)8-10-14/h3-11,22H,12H2,1-2H3
InChIKeyOMKBCMGEXLSXCV-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.68
Rot. Bonds7

About methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate

methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate (PubChem CID 71548999) has the molecular formula C20H18BrNO5S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate
PubChem CID71548999
Molecular FormulaC20H18BrNO5S2
Molecular Weight496.40 g/mol
Exact Mass494.98
IUPAC Namemethyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC
InChIInChI=1S/C20H18BrNO5S2/c1-26-19(23)12-28-18-11-17(15-5-3-4-6-16(15)20(18)27-2)22-29(24,25)14-9-7-13(21)8-10-14/h3-11,22H,12H2,1-2H3
InChIKeyOMKBCMGEXLSXCV-UHFFFAOYSA-N
XLogP4.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate (CID 71548999) is methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate is COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC.
What is the InChIKey of methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate?
The InChIKey is OMKBCMGEXLSXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO5S2/c1-26-19(23)12-28-18-11-17(15-5-3-4-6-16(15)20(18)27-2)22-29(24,25)14-9-7-13(21)8-10-14/h3-11,22H,12H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate?
methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate has a molecular weight of 496.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 71548999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).