CID 174697656

C8H14BNO4S — CID 174697656

IUPAC—
SMILESO.O.[B]c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C8H10BNO2S.2H2O/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;;/h3-6,10H,2H2,1H3;2*1H2
InChIKeyQAZCCZHXLCMDMA-UHFFFAOYSA-N
MW231.08 g/mol
LogP-1.41
Rot. Bonds3

About CID 174697656

CID 174697656 (PubChem CID 174697656) has the molecular formula C8H14BNO4S and a molecular weight of 231.08 g/mol.

Molecular Properties

Compound NameCID 174697656
PubChem CID174697656
Molecular FormulaC8H14BNO4S
Molecular Weight231.08 g/mol
Exact Mass231.07
IUPAC Name—
SMILESO.O.[B]c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C8H10BNO2S.2H2O/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;;/h3-6,10H,2H2,1H3;2*1H2
InChIKeyQAZCCZHXLCMDMA-UHFFFAOYSA-N
XLogP-1.41
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(ethylsulfonylamino)phenoxy]phenyl]ethanesulfonamide
CID 1292287
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
CID 90390717
CID 90390717
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-[4-(cyanomethyl)phenyl]ethanesulfonamide
CID 3668419
N-(4-acetylphenyl)ethanesulfonamide
CID 1219330
N-[4-(ethylsulfonylamino)phenyl]-2-(methylamino)acetamide
CID 54863090
N-[4-[(3-methylcyclobutyl)amino]phenyl]ethanesulfonamide
CID 104860205
N-[4-(butylamino)phenyl]ethanesulfonamide
CID 54866263
N-[4-(4-tert-butylanilino)phenyl]ethanesulfonamide
CID 112986729
N-[4-(2-methylpropyl)phenyl]ethanesulfonamide
CID 110776672
N-[4-(1-cyclopropylethylamino)phenyl]ethanesulfonamide
CID 54866252

Frequently Asked Questions

What is the IUPAC name of CID 174697656?
The IUPAC name of CID 174697656 (CID 174697656) is not available.
What is the SMILES notation for CID 174697656?
The canonical SMILES for CID 174697656 is O.O.[B]c1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of CID 174697656?
The InChIKey is QAZCCZHXLCMDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO2S.2H2O/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;;/h3-6,10H,2H2,1H3;2*1H2.
What are the key properties of CID 174697656?
CID 174697656 has a molecular weight of 231.08 g/mol, XLogP of -1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174697656 is sourced from PubChem (CID 174697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).