2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

C20H22N2O4S2 — CID 59051340

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCc3cccs3)CC(=O)O)cccc12
InChIInChI=1S/C20H22N2O4S2/c1-21(2)18-9-3-8-17-16(18)7-4-10-19(17)28(25,26)22(14-20(23)24)12-11-15-6-5-13-27-15/h3-10,13H,11-12,14H2,1-2H3,(H,23,24)
InChIKeySFOMXAXRJZCDNE-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.29
Rot. Bonds8

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (PubChem CID 59051340) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
PubChem CID59051340
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCc3cccs3)CC(=O)O)cccc12
InChIInChI=1S/C20H22N2O4S2/c1-21(2)18-9-3-8-17-16(18)7-4-10-19(17)28(25,26)22(14-20(23)24)12-11-15-6-5-13-27-15/h3-10,13H,11-12,14H2,1-2H3,(H,23,24)
InChIKeySFOMXAXRJZCDNE-UHFFFAOYSA-N
XLogP3.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (CID 59051340) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is CN(C)c1cccc2c(S(=O)(=O)N(CCc3cccs3)CC(=O)O)cccc12.
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The InChIKey is SFOMXAXRJZCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-21(2)18-9-3-8-17-16(18)7-4-10-19(17)28(25,26)22(14-20(23)24)12-11-15-6-5-13-27-15/h3-10,13H,11-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid has a molecular weight of 418.54 g/mol, XLogP of 3.29, 8 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]sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 59051340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).