CID 71291795

C9H13BNO2S — CID 71291795

IUPAC—
SMILESC[B]c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C9H13BNO2S/c1-10-8-5-4-6-9(7-8)14(12,13)11(2)3/h4-7H,1-3H3
InChIKeyOHXBHGHMALFADY-UHFFFAOYSA-N
MW210.09 g/mol
LogP0.31
Rot. Bonds3

About CID 71291795

CID 71291795 (PubChem CID 71291795) has the molecular formula C9H13BNO2S and a molecular weight of 210.09 g/mol.

Molecular Properties

Compound NameCID 71291795
PubChem CID71291795
Molecular FormulaC9H13BNO2S
Molecular Weight210.09 g/mol
Exact Mass210.08
IUPAC Name—
SMILESC[B]c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C9H13BNO2S/c1-10-8-5-4-6-9(7-8)14(12,13)11(2)3/h4-7H,1-3H3
InChIKeyOHXBHGHMALFADY-UHFFFAOYSA-N
XLogP0.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.09
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67469153
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
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3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
N,N-dimethyl-3-methylsulfanylbenzenesulfonamide
CID 149258348
N,N-dimethyl-3-nitrosobenzenesulfonamide
CID 146930978
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-ethynyl-N,N-dimethylbenzenesulfonamide
CID 129210848
N,N-dimethyl-3-[methyl(methylamino)amino]benzenesulfonamide
CID 58265706
[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
CID 144646881
3-[3-[3-(dimethylsulfamoyl)phenyl]pyrazin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 13203487
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317

Frequently Asked Questions

What is the IUPAC name of CID 71291795?
The IUPAC name of CID 71291795 (CID 71291795) is not available.
What is the SMILES notation for CID 71291795?
The canonical SMILES for CID 71291795 is C[B]c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of CID 71291795?
The InChIKey is OHXBHGHMALFADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BNO2S/c1-10-8-5-4-6-9(7-8)14(12,13)11(2)3/h4-7H,1-3H3.
What are the key properties of CID 71291795?
CID 71291795 has a molecular weight of 210.09 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71291795 is sourced from PubChem (CID 71291795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).