CID 156858995

C13H22BNO3S — CID 156858995

IUPAC—
SMILESCC.[B]CC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[H][H]
InChIInChI=1S/C11H14BNO3S.C2H6.H2/c1-7-4-8(2)11(9(3)5-7)17(15,16)13-10(14)6-12;1-2;/h4-5H,6H2,1-3H3,(H,13,14);1-2H3;1H
InChIKeyROADJOSQSWLJIW-UHFFFAOYSA-N
MW283.20 g/mol
LogP2.28
Rot. Bonds3

About CID 156858995

CID 156858995 (PubChem CID 156858995) has the molecular formula C13H22BNO3S and a molecular weight of 283.20 g/mol.

Molecular Properties

Compound NameCID 156858995
PubChem CID156858995
Molecular FormulaC13H22BNO3S
Molecular Weight283.20 g/mol
Exact Mass283.14
IUPAC Name—
SMILESCC.[B]CC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[H][H]
InChIInChI=1S/C11H14BNO3S.C2H6.H2/c1-7-4-8(2)11(9(3)5-7)17(15,16)13-10(14)6-12;1-2;/h4-5H,6H2,1-3H3,(H,13,14);1-2H3;1H
InChIKeyROADJOSQSWLJIW-UHFFFAOYSA-N
XLogP2.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,4,6-trimethylbenzenesulfonamide;molecular hydrogen
CID 142348370
prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
CID 13248131
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 155548215
2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 61263608
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
N-(2-hydroxy-2-methylpropyl)-2,4,6-trimethylbenzenesulfonamide
CID 65112843
N-(3-ethyl-2-hydroxypentyl)-2,4,6-trimethylbenzenesulfonamide
CID 103835154
N-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26577512
N-(3-methylphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 772299
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
N-(3-methylbutyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 35515241

Frequently Asked Questions

What is the IUPAC name of CID 156858995?
The IUPAC name of CID 156858995 (CID 156858995) is not available.
What is the SMILES notation for CID 156858995?
The canonical SMILES for CID 156858995 is CC.[B]CC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[H][H].
What is the InChIKey of CID 156858995?
The InChIKey is ROADJOSQSWLJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3S.C2H6.H2/c1-7-4-8(2)11(9(3)5-7)17(15,16)13-10(14)6-12;1-2;/h4-5H,6H2,1-3H3,(H,13,14);1-2H3;1H.
What are the key properties of CID 156858995?
CID 156858995 has a molecular weight of 283.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156858995 is sourced from PubChem (CID 156858995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).