CID 170845845

C23H22K2N4O7S — CID 170845845

IUPAC—
SMILESCCN(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)O)cc1C(=O)O.[K].[K]
InChIInChI=1S/C23H22N4O7S.2K/c1-3-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-25-19-13-15(9-12-21(19)34-2)22(28)24-16-7-5-4-6-8-16;;/h4-14H,3H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33);;/b26-25+;;
InChIKeyMAYKECZORBYBNF-LHPVOXLHSA-N
MW576.71 g/mol
LogP3.66
Rot. Bonds9

About CID 170845845

CID 170845845 (PubChem CID 170845845) has the molecular formula C23H22K2N4O7S and a molecular weight of 576.71 g/mol.

Molecular Properties

Compound NameCID 170845845
PubChem CID170845845
Molecular FormulaC23H22K2N4O7S
Molecular Weight576.71 g/mol
Exact Mass576.05
IUPAC Name—
SMILESCCN(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)O)cc1C(=O)O.[K].[K]
InChIInChI=1S/C23H22N4O7S.2K/c1-3-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-25-19-13-15(9-12-21(19)34-2)22(28)24-16-7-5-4-6-8-16;;/h4-14H,3H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33);;/b26-25+;;
InChIKeyMAYKECZORBYBNF-LHPVOXLHSA-N
XLogP3.66
TPSA157.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 170845215
CID 170845215
5-(diethylsulfamoyl)-2-methoxy-N-phenylbenzamide
CID 19257737
3-isocyanato-4-methoxy-N-phenylbenzamide
CID 169352067
dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate
CID 57354074
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-methylbenzamide
CID 100701493
N-[4-(N-ethylanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986552
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251

Frequently Asked Questions

What is the IUPAC name of CID 170845845?
The IUPAC name of CID 170845845 (CID 170845845) is not available.
What is the SMILES notation for CID 170845845?
The canonical SMILES for CID 170845845 is CCN(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)O)cc1C(=O)O.[K].[K].
What is the InChIKey of CID 170845845?
The InChIKey is MAYKECZORBYBNF-LHPVOXLHSA-N. The full InChI is InChI=1S/C23H22N4O7S.2K/c1-3-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-25-19-13-15(9-12-21(19)34-2)22(28)24-16-7-5-4-6-8-16;;/h4-14H,3H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33);;/b26-25+;;.
What are the key properties of CID 170845845?
CID 170845845 has a molecular weight of 576.71 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845845 is sourced from PubChem (CID 170845845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).