[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate

C18H17N3O4S — CID 91164880

IUPAC[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate
SMILESCN(OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12)C(N)=O
InChIInChI=1S/C18H17N3O4S/c1-21(18(19)22)25-26(23,24)16-12-6-8-13-7-5-11-15(17(13)16)20-14-9-3-2-4-10-14/h2-12,20H,1H3,(H2,19,22)
InChIKeyOCRZQZPGCLLMRN-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.21
Rot. Bonds5

About [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate

[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate (PubChem CID 91164880) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate
PubChem CID91164880
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate
SMILESCN(OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12)C(N)=O
InChIInChI=1S/C18H17N3O4S/c1-21(18(19)22)25-26(23,24)16-12-6-8-13-7-5-11-15(17(13)16)20-14-9-3-2-4-10-14/h2-12,20H,1H3,(H2,19,22)
InChIKeyOCRZQZPGCLLMRN-UHFFFAOYSA-N
XLogP3.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate?
The IUPAC name of [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate (CID 91164880) is [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate.
What is the SMILES notation for [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate?
The canonical SMILES for [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate is CN(OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12)C(N)=O.
What is the InChIKey of [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate?
The InChIKey is OCRZQZPGCLLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21(18(19)22)25-26(23,24)16-12-6-8-13-7-5-11-15(17(13)16)20-14-9-3-2-4-10-14/h2-12,20H,1H3,(H2,19,22).
What are the key properties of [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate?
[carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate has a molecular weight of 371.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl(methyl)amino] 8-anilinonaphthalene-1-sulfonate is sourced from PubChem (CID 91164880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).