1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid

C19H25N3O6S2 — CID 134350604

IUPAC1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
SMILESCNS(=O)(=O)CC1CC(C(=O)O)N(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1
InChIInChI=1S/C19H25N3O6S2/c1-20-29(25,26)12-13-10-17(19(23)24)22(11-13)30(27,28)18-9-5-6-14-15(18)7-4-8-16(14)21(2)3/h4-9,13,17,20H,10-12H2,1-3H3,(H,23,24)
InChIKeyAFRIRMDEGRMMKO-UHFFFAOYSA-N
MW455.56 g/mol
LogP0.92
Rot. Bonds7

About 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid

1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 134350604) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID134350604
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC Name1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
SMILESCNS(=O)(=O)CC1CC(C(=O)O)N(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1
InChIInChI=1S/C19H25N3O6S2/c1-20-29(25,26)12-13-10-17(19(23)24)22(11-13)30(27,28)18-9-5-6-14-15(18)7-4-8-16(14)21(2)3/h4-9,13,17,20H,10-12H2,1-3H3,(H,23,24)
InChIKeyAFRIRMDEGRMMKO-UHFFFAOYSA-N
XLogP0.92
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid (CID 134350604) is 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid is CNS(=O)(=O)CC1CC(C(=O)O)N(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1.
What is the InChIKey of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AFRIRMDEGRMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-20-29(25,26)12-13-10-17(19(23)24)22(11-13)30(27,28)18-9-5-6-14-15(18)7-4-8-16(14)21(2)3/h4-9,13,17,20H,10-12H2,1-3H3,(H,23,24).
What are the key properties of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid?
1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134350604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).