[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate

C16H18F3N3O4S — CID 137395408

IUPAC[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNOC(=O)C(F)(F)F)cccc12
InChIInChI=1S/C16H18F3N3O4S/c1-22(2)13-7-3-6-12-11(13)5-4-8-14(12)27(24,25)21-10-9-20-26-15(23)16(17,18)19/h3-8,20-21H,9-10H2,1-2H3
InChIKeyQWLCBMONMVWWBU-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.79
Rot. Bonds7

About [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate

[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate (PubChem CID 137395408) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
PubChem CID137395408
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNOC(=O)C(F)(F)F)cccc12
InChIInChI=1S/C16H18F3N3O4S/c1-22(2)13-7-3-6-12-11(13)5-4-8-14(12)27(24,25)21-10-9-20-26-15(23)16(17,18)19/h3-8,20-21H,9-10H2,1-2H3
InChIKeyQWLCBMONMVWWBU-UHFFFAOYSA-N
XLogP1.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
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-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide
CID 101438778
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate (CID 137395408) is [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate is CN(C)c1cccc2c(S(=O)(=O)NCCNOC(=O)C(F)(F)F)cccc12.
What is the InChIKey of [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate?
The InChIKey is QWLCBMONMVWWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-22(2)13-7-3-6-12-11(13)5-4-8-14(12)27(24,25)21-10-9-20-26-15(23)16(17,18)19/h3-8,20-21H,9-10H2,1-2H3.
What are the key properties of [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate?
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate has a molecular weight of 405.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137395408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).