propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate

C22H27NO4S — CID 7938910

IUPACpropan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO4S/c1-16(2)27-22(24)19-8-12-20(13-9-19)23-28(25,26)21-14-10-18(11-15-21)17-6-4-3-5-7-17/h8-17,23H,3-7H2,1-2H3
InChIKeyVHHLQMHPYSHQGA-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.10
Rot. Bonds6

About propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate

propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate (PubChem CID 7938910) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate
PubChem CID7938910
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namepropan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO4S/c1-16(2)27-22(24)19-8-12-20(13-9-19)23-28(25,26)21-14-10-18(11-15-21)17-6-4-3-5-7-17/h8-17,23H,3-7H2,1-2H3
InChIKeyVHHLQMHPYSHQGA-UHFFFAOYSA-N
XLogP5.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
CID 71898733
propan-2-yl 4-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoate
CID 22774775
4-cyclohexyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 24656637
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-cyclohexylbenzoate
CID 8538390
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
4-cyclohexyl-N-[4-[(R)-methylsulfinyl]phenyl]benzenesulfonamide
CID 95781125
1-[4-[(4-cyclohexylphenyl)sulfonylamino]phenyl]-N-methylcyclopropane-1-carboxamide
CID 46378340
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 55314658
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-cyclohexylbenzoate
CID 8538539
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate (CID 7938910) is propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate is CC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate?
The InChIKey is VHHLQMHPYSHQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16(2)27-22(24)19-8-12-20(13-9-19)23-28(25,26)21-14-10-18(11-15-21)17-6-4-3-5-7-17/h8-17,23H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate?
propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate has a molecular weight of 401.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-cyclohexylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7938910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).