CID 66974129

C14H16BN2O6S2 — CID 66974129

IUPAC—
SMILESCS(=O)(=O)Nc1ccccc1O[B]Oc1ccccc1CS(N)(=O)=O
InChIInChI=1S/C14H16BN2O6S2/c1-24(18,19)17-12-7-3-5-9-14(12)23-15-22-13-8-4-2-6-11(13)10-25(16,20)21/h2-9,17H,10H2,1H3,(H2,16,20,21)
InChIKeyKXPAIPVLPPBVEM-UHFFFAOYSA-N
MW383.24 g/mol
LogP0.84
Rot. Bonds8

About CID 66974129

CID 66974129 (PubChem CID 66974129) has the molecular formula C14H16BN2O6S2 and a molecular weight of 383.24 g/mol.

Molecular Properties

Compound NameCID 66974129
PubChem CID66974129
Molecular FormulaC14H16BN2O6S2
Molecular Weight383.24 g/mol
Exact Mass383.05
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccccc1O[B]Oc1ccccc1CS(N)(=O)=O
InChIInChI=1S/C14H16BN2O6S2/c1-24(18,19)17-12-7-3-5-9-14(12)23-15-22-13-8-4-2-6-11(13)10-25(16,20)21/h2-9,17H,10H2,1H3,(H2,16,20,21)
InChIKeyKXPAIPVLPPBVEM-UHFFFAOYSA-N
XLogP0.84
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methanesulfonamido)phenyl]methanesulfonamide
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N-[2-(2-methylpropoxy)phenyl]methanesulfonamide
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N-[2-(bromomethyl)phenyl]methanesulfonamide
CID 114296091
N-[2-(1-bromoethoxy)phenyl]methanesulfonamide
CID 70209856
N-[2-(2-hydroxyethyl)phenyl]methanesulfonamide
CID 117306913
[5-hydroxy-4-(methanesulfonamido)-2-methylphenyl]methanesulfonamide
CID 123527984
2-ethoxy-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 46476558
(2-methylphenyl)methanesulfonamide;hydrochloride
CID 70129297
N-[2-(2,2-dimethylpropylamino)phenyl]methanesulfonamide
CID 61324135
2-[2-(methanesulfonamido)phenyl]-N-methylacetamide
CID 61061403
2-amino-3-[2-(methanesulfonamido)phenyl]propanoic acid
CID 22395840
N-(4-amino-2-ethoxyphenyl)methanesulfonamide
CID 95910456

Frequently Asked Questions

What is the IUPAC name of CID 66974129?
The IUPAC name of CID 66974129 (CID 66974129) is not available.
What is the SMILES notation for CID 66974129?
The canonical SMILES for CID 66974129 is CS(=O)(=O)Nc1ccccc1O[B]Oc1ccccc1CS(N)(=O)=O.
What is the InChIKey of CID 66974129?
The InChIKey is KXPAIPVLPPBVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN2O6S2/c1-24(18,19)17-12-7-3-5-9-14(12)23-15-22-13-8-4-2-6-11(13)10-25(16,20)21/h2-9,17H,10H2,1H3,(H2,16,20,21).
What are the key properties of CID 66974129?
CID 66974129 has a molecular weight of 383.24 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66974129 is sourced from PubChem (CID 66974129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).