methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate

C20H18ClNO4S — CID 3876135

IUPACmethyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H18ClNO4S/c1-26-20(23)18(13-14-9-11-16(21)12-10-14)22-27(24,25)19-8-4-6-15-5-2-3-7-17(15)19/h2-12,18,22H,13H2,1H3
InChIKeyPXNBTQXGFPJJAG-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate

methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate (PubChem CID 3876135) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
PubChem CID3876135
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Namemethyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H18ClNO4S/c1-26-20(23)18(13-14-9-11-16(21)12-10-14)22-27(24,25)19-8-4-6-15-5-2-3-7-17(15)19/h2-12,18,22H,13H2,1H3
InChIKeyPXNBTQXGFPJJAG-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 167765633
methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 3778391
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
N-[1-(4-chlorophenyl)ethyl]naphthalene-1-sulfonamide
CID 3415984
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate (CID 3876135) is methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate is COC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate?
The InChIKey is PXNBTQXGFPJJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-26-20(23)18(13-14-9-11-16(21)12-10-14)22-27(24,25)19-8-4-6-15-5-2-3-7-17(15)19/h2-12,18,22H,13H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate?
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate has a molecular weight of 403.89 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate is sourced from PubChem (CID 3876135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).