CID 57257139

C18H24BN2O6S2 — CID 57257139

IUPAC—
SMILESCCCNS(=O)(=O)c1ccc(O[B]Oc2ccc(S(=O)(=O)NCCC)cc2)cc1
InChIInChI=1S/C18H24BN2O6S2/c1-3-13-20-28(22,23)17-9-5-15(6-10-17)26-19-27-16-7-11-18(12-8-16)29(24,25)21-14-4-2/h5-12,20-21H,3-4,13-14H2,1-2H3
InChIKeySVCSOFOQGSWEKV-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.06
Rot. Bonds12

About CID 57257139

CID 57257139 (PubChem CID 57257139) has the molecular formula C18H24BN2O6S2 and a molecular weight of 439.34 g/mol.

Molecular Properties

Compound NameCID 57257139
PubChem CID57257139
Molecular FormulaC18H24BN2O6S2
Molecular Weight439.34 g/mol
Exact Mass439.12
IUPAC Name—
SMILESCCCNS(=O)(=O)c1ccc(O[B]Oc2ccc(S(=O)(=O)NCCC)cc2)cc1
InChIInChI=1S/C18H24BN2O6S2/c1-3-13-20-28(22,23)17-9-5-15(6-10-17)26-19-27-16-7-11-18(12-8-16)29(24,25)21-14-4-2/h5-12,20-21H,3-4,13-14H2,1-2H3
InChIKeySVCSOFOQGSWEKV-UHFFFAOYSA-N
XLogP2.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.06
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

4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-(2-aminophenoxy)-N-propylbenzenesulfonamide
CID 61026793
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-(methanesulfonamido)-N-propylbenzenesulfonamide
CID 6458395
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868
N,N-diethyl-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 45375378
4-(2-methylpropoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715981
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
N-[2-(ethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 55100491
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145

Frequently Asked Questions

What is the IUPAC name of CID 57257139?
The IUPAC name of CID 57257139 (CID 57257139) is not available.
What is the SMILES notation for CID 57257139?
The canonical SMILES for CID 57257139 is CCCNS(=O)(=O)c1ccc(O[B]Oc2ccc(S(=O)(=O)NCCC)cc2)cc1.
What is the InChIKey of CID 57257139?
The InChIKey is SVCSOFOQGSWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN2O6S2/c1-3-13-20-28(22,23)17-9-5-15(6-10-17)26-19-27-16-7-11-18(12-8-16)29(24,25)21-14-4-2/h5-12,20-21H,3-4,13-14H2,1-2H3.
What are the key properties of CID 57257139?
CID 57257139 has a molecular weight of 439.34 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57257139 is sourced from PubChem (CID 57257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).