methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate

C17H22N2O4S — CID 100613997

IUPACmethyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C17H22N2O4S/c1-12(17(20)23-4)11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h5-10,12,18H,11H2,1-4H3/t12-/m0/s1
InChIKeyYCIYVUZVPDFBEY-LBPRGKRZSA-N
MW350.44 g/mol
LogP1.99
Rot. Bonds6

About methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate

methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate (PubChem CID 100613997) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
PubChem CID100613997
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C17H22N2O4S/c1-12(17(20)23-4)11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h5-10,12,18H,11H2,1-4H3/t12-/m0/s1
InChIKeyYCIYVUZVPDFBEY-LBPRGKRZSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.99
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
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methylphosphonic acid
CID 10641161
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
5-(dimethylamino)-N-(3-iodoprop-2-ynyl)naphthalene-1-sulfonamide
CID 170856983
N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate (CID 100613997) is methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate?
The InChIKey is YCIYVUZVPDFBEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12(17(20)23-4)11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h5-10,12,18H,11H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate?
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate has a molecular weight of 350.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 100613997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).