2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid

C33H51N3O7S — CID 139893151

IUPAC2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid
SMILESCCCCCCCCC(O)C(O)CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)Cc2ccccc2N)c1
InChIInChI=1S/C33H51N3O7S/c1-2-3-4-5-8-11-18-30(37)31(38)19-12-9-6-7-10-15-22-35-32(39)25-20-21-27(33(40)41)29(23-25)36-44(42,43)24-26-16-13-14-17-28(26)34/h13-14,16-17,20-21,23,30-31,36-38H,2-12,15,18-19,22,24,34H2,1H3,(H,35,39)(H,40,41)
InChIKeyNFXZSSYYDSNVKN-UHFFFAOYSA-N
MW633.85 g/mol
LogP5.84
Rot. Bonds23

About 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid

2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid (PubChem CID 139893151) has the molecular formula C33H51N3O7S and a molecular weight of 633.85 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid
PubChem CID139893151
Molecular FormulaC33H51N3O7S
Molecular Weight633.85 g/mol
Exact Mass633.34
IUPAC Name2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid
SMILESCCCCCCCCC(O)C(O)CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)Cc2ccccc2N)c1
InChIInChI=1S/C33H51N3O7S/c1-2-3-4-5-8-11-18-30(37)31(38)19-12-9-6-7-10-15-22-35-32(39)25-20-21-27(33(40)41)29(23-25)36-44(42,43)24-26-16-13-14-17-28(26)34/h13-14,16-17,20-21,23,30-31,36-38H,2-12,15,18-19,22,24,34H2,1H3,(H,35,39)(H,40,41)
InChIKeyNFXZSSYYDSNVKN-UHFFFAOYSA-N
XLogP5.84
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid?
The IUPAC name of 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid (CID 139893151) is 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid is CCCCCCCCC(O)C(O)CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)Cc2ccccc2N)c1.
What is the InChIKey of 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid?
The InChIKey is NFXZSSYYDSNVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O7S/c1-2-3-4-5-8-11-18-30(37)31(38)19-12-9-6-7-10-15-22-35-32(39)25-20-21-27(33(40)41)29(23-25)36-44(42,43)24-26-16-13-14-17-28(26)34/h13-14,16-17,20-21,23,30-31,36-38H,2-12,15,18-19,22,24,34H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid?
2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid has a molecular weight of 633.85 g/mol, XLogP of 5.84, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid is sourced from PubChem (CID 139893151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).