3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid

C17H18N2O6S — CID 10571679

IUPAC3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N=C(CC(=O)O)CC(=O)O)cccc12
InChIInChI=1S/C17H18N2O6S/c1-19(2)14-7-3-6-13-12(14)5-4-8-15(13)26(24,25)18-11(9-16(20)21)10-17(22)23/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXQPSKTLOIXZJGW-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.98
Rot. Bonds7

About 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid

3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid (PubChem CID 10571679) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid.

Molecular Properties

Compound Name3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid
PubChem CID10571679
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N=C(CC(=O)O)CC(=O)O)cccc12
InChIInChI=1S/C17H18N2O6S/c1-19(2)14-7-3-6-13-12(14)5-4-8-15(13)26(24,25)18-11(9-16(20)21)10-17(22)23/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXQPSKTLOIXZJGW-UHFFFAOYSA-N
XLogP1.98
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane
CID 142835532
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733
N,N-dimethyl-5-(2-methylprop-1-enylsulfonyl)naphthalen-1-amine
CID 141296810
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
2,3-diamino-2-[5-(dimethylamino)naphthalen-1-yl]sulfonylpropanoic acid
CID 67365284
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
CID 23282453
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl N-aminocarbamate
CID 70810373
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid?
The IUPAC name of 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid (CID 10571679) is 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid.
What is the SMILES notation for 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid?
The canonical SMILES for 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid is CN(C)c1cccc2c(S(=O)(=O)N=C(CC(=O)O)CC(=O)O)cccc12.
What is the InChIKey of 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid?
The InChIKey is XQPSKTLOIXZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-19(2)14-7-3-6-13-12(14)5-4-8-15(13)26(24,25)18-11(9-16(20)21)10-17(22)23/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid?
3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid has a molecular weight of 378.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid is sourced from PubChem (CID 10571679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).