(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

C20H25NO4S — CID 7168546

IUPAC(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)18-8-6-17(7-9-18)14-25-20(22)12-13-21-26(23,24)19-10-4-16(3)5-11-19/h4-11,15,21H,12-14H2,1-3H3
InChIKeyJZUYKUXDGSDXIJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.53
Rot. Bonds8

About (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 7168546) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID7168546
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)18-8-6-17(7-9-18)14-25-20(22)12-13-21-26(23,24)19-10-4-16(3)5-11-19/h4-11,15,21H,12-14H2,1-3H3
InChIKeyJZUYKUXDGSDXIJ-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738966
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
N-cyclopropyl-3-[(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 9479145
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 8506160
methyl 4-[3-[(4-acetylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 7725653
methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
CID 61295392
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 7168546) is (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is JZUYKUXDGSDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-15(2)18-8-6-17(7-9-18)14-25-20(22)12-13-21-26(23,24)19-10-4-16(3)5-11-19/h4-11,15,21H,12-14H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 375.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7168546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).