2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate

C17H18N2O4S — CID 170856982

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
SMILESC#CC(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C17H18N2O4S/c1-4-17(20)23-12-11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h1,5-10,18H,11-12H2,2-3H3
InChIKeyLQGGTFIAHFVAQN-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.36
Rot. Bonds6

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate (PubChem CID 170856982) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
PubChem CID170856982
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
SMILESC#CC(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C17H18N2O4S/c1-4-17(20)23-12-11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h1,5-10,18H,11-12H2,2-3H3
InChIKeyLQGGTFIAHFVAQN-UHFFFAOYSA-N
XLogP1.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
CID 137395408
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate (CID 170856982) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate is C#CC(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate?
The InChIKey is LQGGTFIAHFVAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-17(20)23-12-11-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h1,5-10,18H,11-12H2,2-3H3.
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate has a molecular weight of 346.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate is sourced from PubChem (CID 170856982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).