naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C21H21NO5S — CID 70347899

IUPACnaphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-15-7-11-20(12-8-15)28(24,25)22-16(2)21(23)27-14-26-19-10-9-17-5-3-4-6-18(17)13-19/h3-13,16,22H,14H2,1-2H3/t16-/m0/s1
InChIKeyCKPWNJCRORTHJM-INIZCTEOSA-N
MW399.47 g/mol
LogP3.39
Rot. Bonds7

About naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 70347899) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namenaphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID70347899
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namenaphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-15-7-11-20(12-8-15)28(24,25)22-16(2)21(23)27-14-26-19-10-9-17-5-3-4-6-18(17)13-19/h3-13,16,22H,14H2,1-2H3/t16-/m0/s1
InChIKeyCKPWNJCRORTHJM-INIZCTEOSA-N
XLogP3.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 70347899) is naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCOc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CKPWNJCRORTHJM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15-7-11-20(12-8-15)28(24,25)22-16(2)21(23)27-14-26-19-10-9-17-5-3-4-6-18(17)13-19/h3-13,16,22H,14H2,1-2H3/t16-/m0/s1.
What are the key properties of naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 399.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 70347899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).