methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate

C22H23FN2O4S — CID 3720343

IUPACmethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H23FN2O4S/c1-25(2)20-8-4-7-18-17(20)6-5-9-21(18)30(27,28)24-19(22(26)29-3)14-15-10-12-16(23)13-11-15/h4-13,19,24H,14H2,1-3H3
InChIKeyMTTOBSOULTZUJW-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.11
Rot. Bonds7

About methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate

methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 3720343) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
PubChem CID3720343
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Namemethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H23FN2O4S/c1-25(2)20-8-4-7-18-17(20)6-5-9-21(18)30(27,28)24-19(22(26)29-3)14-15-10-12-16(23)13-11-15/h4-13,19,24H,14H2,1-3H3
InChIKeyMTTOBSOULTZUJW-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 90685600
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 167765633
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 44588145
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
CID 57339772

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate (CID 3720343) is methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is MTTOBSOULTZUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-25(2)20-8-4-7-18-17(20)6-5-9-21(18)30(27,28)24-19(22(26)29-3)14-15-10-12-16(23)13-11-15/h4-13,19,24H,14H2,1-3H3.
What are the key properties of methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate?
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 430.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 3720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).