1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C20H21N5O3S — CID 46972001

IUPAC1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nncn4C)c3)ccc21
InChIInChI=1S/C20H21N5O3S/c1-14(26)25-10-4-6-15-12-18(8-9-19(15)25)29(27,28)23-17-7-3-5-16(11-17)20-22-21-13-24(20)2/h3,5,7-9,11-13,23H,4,6,10H2,1-2H3
InChIKeyXVCZNDIUVAINKE-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.58
Rot. Bonds4

About 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 46972001) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID46972001
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nncn4C)c3)ccc21
InChIInChI=1S/C20H21N5O3S/c1-14(26)25-10-4-6-15-12-18(8-9-19(15)25)29(27,28)23-17-7-3-5-16(11-17)20-22-21-13-24(20)2/h3,5,7-9,11-13,23H,4,6,10H2,1-2H3
InChIKeyXVCZNDIUVAINKE-UHFFFAOYSA-N
XLogP2.58
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 46972001) is 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nncn4C)c3)ccc21.
What is the InChIKey of 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is XVCZNDIUVAINKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14(26)25-10-4-6-15-12-18(8-9-19(15)25)29(27,28)23-17-7-3-5-16(11-17)20-22-21-13-24(20)2/h3,5,7-9,11-13,23H,4,6,10H2,1-2H3.
What are the key properties of 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 46972001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).