CID 58685945

C10H15BN2O4S2 — CID 58685945

IUPAC—
SMILES[B]CN(CCS(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H15BN2O4S2/c1-18(14,15)7-6-13(8-11)9-2-4-10(5-3-9)19(12,16)17/h2-5H,6-8H2,1H3,(H2,12,16,17)
InChIKeyJQMFVDAMKMFTLC-UHFFFAOYSA-N
MW302.19 g/mol
LogP-0.69
Rot. Bonds6

About CID 58685945

CID 58685945 (PubChem CID 58685945) has the molecular formula C10H15BN2O4S2 and a molecular weight of 302.19 g/mol.

Molecular Properties

Compound NameCID 58685945
PubChem CID58685945
Molecular FormulaC10H15BN2O4S2
Molecular Weight302.19 g/mol
Exact Mass302.06
IUPAC Name—
SMILES[B]CN(CCS(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H15BN2O4S2/c1-18(14,15)7-6-13(8-11)9-2-4-10(5-3-9)19(12,16)17/h2-5H,6-8H2,1H3,(H2,12,16,17)
InChIKeyJQMFVDAMKMFTLC-UHFFFAOYSA-N
XLogP-0.69
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methyl-(2-methylsulfonylethyl)amino]benzenesulfonamide
CID 22036168
4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide
CID 60875699
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189
N-[4-(diethylamino)phenyl]-N'-(4-sulfamoylphenyl)oxamide
CID 108508799
ethyl 2-(N-ethyl-4-sulfamoylanilino)acetate
CID 62006834
N,N-bis[(4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl-(2-methylsulfonylethyl)amino]benzenesulfonamide
CID 22036162
4-amino-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849708
4-aminobenzenesulfonamide;fluoromethane
CID 159574204
4-[2-(dimethylamino)ethoxy]benzenesulfonamide
CID 22244704
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
6-methyl-1-oxidopyridin-1-ium-3-sulfonamide
CID 45080606

Frequently Asked Questions

What is the IUPAC name of CID 58685945?
The IUPAC name of CID 58685945 (CID 58685945) is not available.
What is the SMILES notation for CID 58685945?
The canonical SMILES for CID 58685945 is [B]CN(CCS(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of CID 58685945?
The InChIKey is JQMFVDAMKMFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O4S2/c1-18(14,15)7-6-13(8-11)9-2-4-10(5-3-9)19(12,16)17/h2-5H,6-8H2,1H3,(H2,12,16,17).
What are the key properties of CID 58685945?
CID 58685945 has a molecular weight of 302.19 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58685945 is sourced from PubChem (CID 58685945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).