7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide

C20H20N4O4S — CID 171502116

IUPAC7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide
SMILESCC(=O)N(Cc1ccc2cc(C(N)=O)c(N)nc2c1)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H20N4O4S/c1-12(25)24(17-5-3-4-6-18(17)29(2,27)28)11-13-7-8-14-10-15(20(22)26)19(21)23-16(14)9-13/h3-10H,11H2,1-2H3,(H2,21,23)(H2,22,26)
InChIKeyWGXCWCFTUQTSIV-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.87
Rot. Bonds5

About 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide

7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide (PubChem CID 171502116) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide
PubChem CID171502116
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide
SMILESCC(=O)N(Cc1ccc2cc(C(N)=O)c(N)nc2c1)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H20N4O4S/c1-12(25)24(17-5-3-4-6-18(17)29(2,27)28)11-13-7-8-14-10-15(20(22)26)19(21)23-16(14)9-13/h3-10H,11H2,1-2H3,(H2,21,23)(H2,22,26)
InChIKeyWGXCWCFTUQTSIV-UHFFFAOYSA-N
XLogP1.87
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide?
The IUPAC name of 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide (CID 171502116) is 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide.
What is the SMILES notation for 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide?
The canonical SMILES for 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide is CC(=O)N(Cc1ccc2cc(C(N)=O)c(N)nc2c1)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide?
The InChIKey is WGXCWCFTUQTSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(25)24(17-5-3-4-6-18(17)29(2,27)28)11-13-7-8-14-10-15(20(22)26)19(21)23-16(14)9-13/h3-10H,11H2,1-2H3,(H2,21,23)(H2,22,26).
What are the key properties of 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide?
7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-acetyl-2-methylsulfonylanilino)methyl]-2-aminoquinoline-3-carboxamide is sourced from PubChem (CID 171502116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).