(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate

C19H26N2O5S — CID 99799010

IUPAC(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCC(C)(C#N)CCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H26N2O5S/c1-19(2,14-20)10-4-12-26-18(22)15-6-8-17(9-7-15)27(23,24)21-13-16-5-3-11-25-16/h6-9,16,21H,3-5,10-13H2,1-2H3/t16-/m1/s1
InChIKeyDRWNNJFXFWGMGT-MRXNPFEDSA-N
MW394.49 g/mol
LogP2.63
Rot. Bonds9

About (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate

(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate (PubChem CID 99799010) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
PubChem CID99799010
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCC(C)(C#N)CCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H26N2O5S/c1-19(2,14-20)10-4-12-26-18(22)15-6-8-17(9-7-15)27(23,24)21-13-16-5-3-11-25-16/h6-9,16,21H,3-5,10-13H2,1-2H3/t16-/m1/s1
InChIKeyDRWNNJFXFWGMGT-MRXNPFEDSA-N
XLogP2.63
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42935706
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate (CID 99799010) is (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate is CC(C)(C#N)CCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate?
The InChIKey is DRWNNJFXFWGMGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-19(2,14-20)10-4-12-26-18(22)15-6-8-17(9-7-15)27(23,24)21-13-16-5-3-11-25-16/h6-9,16,21H,3-5,10-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate?
(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 99799010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).