N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide

C29H44N2O5S — CID 19763169

IUPACN-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(O)ccc2O)c1
InChIInChI=1S/C29H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37(35,36)31-25-18-16-17-24(22-25)29(34)30-27-23-26(32)19-20-28(27)33/h16-20,22-23,31-33H,2-15,21H2,1H3,(H,30,34)
InChIKeyGIPWJZCZEHRDKL-UHFFFAOYSA-N
MW532.75 g/mol
LogP7.57
Rot. Bonds19

About N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide

N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide (PubChem CID 19763169) has the molecular formula C29H44N2O5S and a molecular weight of 532.75 g/mol. Its IUPAC name is N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
PubChem CID19763169
Molecular FormulaC29H44N2O5S
Molecular Weight532.75 g/mol
Exact Mass532.30
IUPAC NameN-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(O)ccc2O)c1
InChIInChI=1S/C29H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37(35,36)31-25-18-16-17-24(22-25)29(34)30-27-23-26(32)19-20-28(27)33/h16-20,22-23,31-33H,2-15,21H2,1H3,(H,30,34)
InChIKeyGIPWJZCZEHRDKL-UHFFFAOYSA-N
XLogP7.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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CID 3509562
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CID 116815540
N-(2-ethylphenyl)-3-(ethylsulfonylamino)benzamide
CID 36859745
3-(3-chloropropylsulfonylamino)-N-propylbenzamide
CID 60959205
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide?
The IUPAC name of N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide (CID 19763169) is N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide.
What is the SMILES notation for N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide?
The canonical SMILES for N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(O)ccc2O)c1.
What is the InChIKey of N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide?
The InChIKey is GIPWJZCZEHRDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37(35,36)31-25-18-16-17-24(22-25)29(34)30-27-23-26(32)19-20-28(27)33/h16-20,22-23,31-33H,2-15,21H2,1H3,(H,30,34).
What are the key properties of N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide?
N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide has a molecular weight of 532.75 g/mol, XLogP of 7.57, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide is sourced from PubChem (CID 19763169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).