2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid

C72H64BBrCl2N6O8S3 — CID 161354031

IUPAC2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid
SMILESClCCl.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NO.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NOCc1ccccc1.O=C(Cc1ccccc1Sc1ccc(Br)cc1)NOCc1ccccc1.OB(O)c1ccncc1
InChIInChI=1S/C26H22N2O2S.C21H18BrNO2S.C19H16N2O2S.C5H6BNO2.CH2Cl2/c29-26(28-30-19-20-6-2-1-3-7-20)18-23-8-4-5-9-25(23)31-24-12-10-21(11-13-24)22-14-16-27-17-15-22;22-18-10-12-19(13-11-18)26-20-9-5-4-8-17(20)14-21(24)23-25-15-16-6-2-1-3-7-16;22-19(21-23)13-16-3-1-2-4-18(16)24-17-7-5-14(6-8-17)15-9-11-20-12-10-15;8-6(9)5-1-3-7-4-2-5;2-1-3/h1-17H,18-19H2,(H,28,29);1-13H,14-15H2,(H,23,24);1-12,23H,13H2,(H,21,22);1-4,8-9H;1H2
InChIKeyVOHKKIYTMVQBQL-UHFFFAOYSA-N
MW1399.16 g/mol
LogP15.21
Rot. Bonds21

About 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid

2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid (PubChem CID 161354031) has the molecular formula C72H64BBrCl2N6O8S3 and a molecular weight of 1399.16 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid
PubChem CID161354031
Molecular FormulaC72H64BBrCl2N6O8S3
Molecular Weight1399.16 g/mol
Exact Mass1396.26
IUPAC Name2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid
SMILESClCCl.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NO.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NOCc1ccccc1.O=C(Cc1ccccc1Sc1ccc(Br)cc1)NOCc1ccccc1.OB(O)c1ccncc1
InChIInChI=1S/C26H22N2O2S.C21H18BrNO2S.C19H16N2O2S.C5H6BNO2.CH2Cl2/c29-26(28-30-19-20-6-2-1-3-7-20)18-23-8-4-5-9-25(23)31-24-12-10-21(11-13-24)22-14-16-27-17-15-22;22-18-10-12-19(13-11-18)26-20-9-5-4-8-17(20)14-21(24)23-25-15-16-6-2-1-3-7-16;22-19(21-23)13-16-3-1-2-4-18(16)24-17-7-5-14(6-8-17)15-9-11-20-12-10-15;8-6(9)5-1-3-7-4-2-5;2-1-3/h1-17H,18-19H2,(H,28,29);1-13H,14-15H2,(H,23,24);1-12,23H,13H2,(H,21,22);1-4,8-9H;1H2
InChIKeyVOHKKIYTMVQBQL-UHFFFAOYSA-N
XLogP15.21
TPSA205.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.16
LogP ≤ 515.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid with MolForge

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Related Compounds

benzyl 2-[2-(4-bromophenyl)sulfanylphenyl]acetate;benzyl 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetate;dichloromethane;N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetamide;2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid;2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-N-phenylmethoxyacetamide
CID 158698036
N-hydroxy-2-[2-[4-(4-methylsulfanylphenyl)phenyl]sulfanylphenyl]acetamide
CID 24944979
2-(2-methylphenyl)-N-phenylmethoxyacetamide
CID 32578031
1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid
CID 157090921
2-(3-aminophenyl)-N-phenylmethoxyacetamide
CID 65350168
4-bromo-N-phenylmethoxybenzamide
CID 41450559
2-(3,4-dichlorophenyl)-N-phenylmethoxyacetamide
CID 8908973
N-[[2-(4-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63809395
5-bromo-N-phenylmethoxypyridine-2-carboxamide
CID 62998593
N-phenylmethoxy-2-phenylsulfanylacetamide
CID 47095881
3-ethoxy-N-hydroxy-5-(3-pyridin-4-ylphenyl)pentanamide;fluorobenzene
CID 145171017
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid (CID 161354031) is 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid is ClCCl.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NO.O=C(Cc1ccccc1Sc1ccc(-c2ccncc2)cc1)NOCc1ccccc1.O=C(Cc1ccccc1Sc1ccc(Br)cc1)NOCc1ccccc1.OB(O)c1ccncc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid?
The InChIKey is VOHKKIYTMVQBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S.C21H18BrNO2S.C19H16N2O2S.C5H6BNO2.CH2Cl2/c29-26(28-30-19-20-6-2-1-3-7-20)18-23-8-4-5-9-25(23)31-24-12-10-21(11-13-24)22-14-16-27-17-15-22;22-18-10-12-19(13-11-18)26-20-9-5-4-8-17(20)14-21(24)23-25-15-16-6-2-1-3-7-16;22-19(21-23)13-16-3-1-2-4-18(16)24-17-7-5-14(6-8-17)15-9-11-20-12-10-15;8-6(9)5-1-3-7-4-2-5;2-1-3/h1-17H,18-19H2,(H,28,29);1-13H,14-15H2,(H,23,24);1-12,23H,13H2,(H,21,22);1-4,8-9H;1H2.
What are the key properties of 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid?
2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid has a molecular weight of 1399.16 g/mol, XLogP of 15.21, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylphenyl]-N-phenylmethoxyacetamide;dichloromethane;N-hydroxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;N-phenylmethoxy-2-[2-(4-pyridin-4-ylphenyl)sulfanylphenyl]acetamide;pyridin-4-ylboronic acid is sourced from PubChem (CID 161354031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).