N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide

C21H17Br2NO3S2 — CID 10076359

IUPACN-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br
InChIInChI=1S/C21H17Br2NO3S2/c1-13(25)24-16-10-18(27-12-28-19-8-4-2-6-14(19)22)17(26)11-21(16)29-20-9-5-3-7-15(20)23/h2-11,26H,12H2,1H3,(H,24,25)
InChIKeyXKZOJBZAGKLUOF-UHFFFAOYSA-N
MW555.31 g/mol
LogP7.16
Rot. Bonds7

About N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide

N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide (PubChem CID 10076359) has the molecular formula C21H17Br2NO3S2 and a molecular weight of 555.31 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide
PubChem CID10076359
Molecular FormulaC21H17Br2NO3S2
Molecular Weight555.31 g/mol
Exact Mass552.90
IUPAC NameN-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br
InChIInChI=1S/C21H17Br2NO3S2/c1-13(25)24-16-10-18(27-12-28-19-8-4-2-6-14(19)22)17(26)11-21(16)29-20-9-5-3-7-15(20)23/h2-11,26H,12H2,1H3,(H,24,25)
InChIKeyXKZOJBZAGKLUOF-UHFFFAOYSA-N
XLogP7.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.31
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide?
The IUPAC name of N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide (CID 10076359) is N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide?
The canonical SMILES for N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide?
The InChIKey is XKZOJBZAGKLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2NO3S2/c1-13(25)24-16-10-18(27-12-28-19-8-4-2-6-14(19)22)17(26)11-21(16)29-20-9-5-3-7-15(20)23/h2-11,26H,12H2,1H3,(H,24,25).
What are the key properties of N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide?
N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 555.31 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 10076359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).