CID 170845215

C17H20N4NaO5S — CID 170845215

IUPAC—
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1/N=N/N(C)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C17H20N4O5S.Na/c1-21(10-11-27(23,24)25)20-19-15-12-13(8-9-16(15)26-2)17(22)18-14-6-4-3-5-7-14;/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,23,24,25);/b20-19+;
InChIKeyLNZYXXFJMLUJJJ-RZLHGTIFSA-N
MW415.43 g/mol
LogP2.38
Rot. Bonds8

About CID 170845215

CID 170845215 (PubChem CID 170845215) has the molecular formula C17H20N4NaO5S and a molecular weight of 415.43 g/mol.

Molecular Properties

Compound NameCID 170845215
PubChem CID170845215
Molecular FormulaC17H20N4NaO5S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name—
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1/N=N/N(C)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C17H20N4O5S.Na/c1-21(10-11-27(23,24)25)20-19-15-12-13(8-9-16(15)26-2)17(22)18-14-6-4-3-5-7-14;/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,23,24,25);/b20-19+;
InChIKeyLNZYXXFJMLUJJJ-RZLHGTIFSA-N
XLogP2.38
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170845845
CID 170845845
3-isocyanato-4-methoxy-N-phenylbenzamide
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3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
N-[3-(dimethylsulfamoyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
CID 26654034
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
N-(4-anilinophenyl)-3-iodo-4-methoxybenzamide
CID 1010448
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 9218315
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
N-[4-(N-ethylanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986552

Frequently Asked Questions

What is the IUPAC name of CID 170845215?
The IUPAC name of CID 170845215 (CID 170845215) is not available.
What is the SMILES notation for CID 170845215?
The canonical SMILES for CID 170845215 is COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/N(C)CCS(=O)(=O)O.[Na].
What is the InChIKey of CID 170845215?
The InChIKey is LNZYXXFJMLUJJJ-RZLHGTIFSA-N. The full InChI is InChI=1S/C17H20N4O5S.Na/c1-21(10-11-27(23,24)25)20-19-15-12-13(8-9-16(15)26-2)17(22)18-14-6-4-3-5-7-14;/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,23,24,25);/b20-19+;.
What are the key properties of CID 170845215?
CID 170845215 has a molecular weight of 415.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845215 is sourced from PubChem (CID 170845215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).