CID 88555141

C14H12BN3O6S — CID 88555141

IUPAC—
SMILES[B]c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BN3O6S/c1-24-12-7-9(3-5-13(12)25(16,22)23)17-14(19)8-2-4-10(15)11(6-8)18(20)21/h2-7H,1H3,(H,17,19)(H2,16,22,23)
InChIKeyNCSIZEQGGMNFBR-UHFFFAOYSA-N
MW361.14 g/mol
LogP0.30
Rot. Bonds5

About CID 88555141

CID 88555141 (PubChem CID 88555141) has the molecular formula C14H12BN3O6S and a molecular weight of 361.14 g/mol.

Molecular Properties

Compound NameCID 88555141
PubChem CID88555141
Molecular FormulaC14H12BN3O6S
Molecular Weight361.14 g/mol
Exact Mass361.05
IUPAC Name—
SMILES[B]c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BN3O6S/c1-24-12-7-9(3-5-13(12)25(16,22)23)17-14(19)8-2-4-10(15)11(6-8)18(20)21/h2-7H,1H3,(H,17,19)(H2,16,22,23)
InChIKeyNCSIZEQGGMNFBR-UHFFFAOYSA-N
XLogP0.30
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 88555141 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
4-chloro-N-(3,4-dimethoxyphenyl)-3-sulfamoylbenzamide
CID 26695102
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
CID 9100253
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
CID 155561273
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-nitrobenzamide
CID 9106568

Frequently Asked Questions

What is the IUPAC name of CID 88555141?
The IUPAC name of CID 88555141 (CID 88555141) is not available.
What is the SMILES notation for CID 88555141?
The canonical SMILES for CID 88555141 is [B]c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of CID 88555141?
The InChIKey is NCSIZEQGGMNFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O6S/c1-24-12-7-9(3-5-13(12)25(16,22)23)17-14(19)8-2-4-10(15)11(6-8)18(20)21/h2-7H,1H3,(H,17,19)(H2,16,22,23).
What are the key properties of CID 88555141?
CID 88555141 has a molecular weight of 361.14 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88555141 is sourced from PubChem (CID 88555141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).