(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate

C22H23NO4S — CID 42981634

IUPAC(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
SMILESCc1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C22H23NO4S/c1-17-6-4-7-18(14-17)16-27-22(24)10-5-13-23-28(25,26)21-12-11-19-8-2-3-9-20(19)15-21/h2-4,6-9,11-12,14-15,23H,5,10,13,16H2,1H3
InChIKeyZFLJRLOEOQAGTD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.95
Rot. Bonds8

About (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate

(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate (PubChem CID 42981634) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
PubChem CID42981634
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
SMILESCc1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C22H23NO4S/c1-17-6-4-7-18(14-17)16-27-22(24)10-5-13-23-28(25,26)21-12-11-19-8-2-3-9-20(19)15-21/h2-4,6-9,11-12,14-15,23H,5,10,13,16H2,1H3
InChIKeyZFLJRLOEOQAGTD-UHFFFAOYSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
CID 31396725
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806955
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516055
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55542062
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate?
The IUPAC name of (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate (CID 42981634) is (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate.
What is the SMILES notation for (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate?
The canonical SMILES for (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate is Cc1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate?
The InChIKey is ZFLJRLOEOQAGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-17-6-4-7-18(14-17)16-27-22(24)10-5-13-23-28(25,26)21-12-11-19-8-2-3-9-20(19)15-21/h2-4,6-9,11-12,14-15,23H,5,10,13,16H2,1H3.
What are the key properties of (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate?
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate has a molecular weight of 397.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate is sourced from PubChem (CID 42981634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).