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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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).