[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C23H24N4O5S — CID 135124990

IUPAC[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3ccn(S(=O)(=O)c4ccc(C)cc4)n3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C23H24N4O5S/c1-14-4-7-18(8-5-14)33(31,32)26-11-10-20(25-26)17-6-9-22-19(13-17)21(24-23(29)30)12-15(2)27(22)16(3)28/h4-11,13,15,21,24H,12H2,1-3H3,(H,29,30)/t15-,21+/m0/s1
InChIKeyNYHSGOHLIJFTKB-YCRPNKLZSA-N
MW468.54 g/mol
LogP3.55
Rot. Bonds4

About [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 135124990) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID135124990
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3ccn(S(=O)(=O)c4ccc(C)cc4)n3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C23H24N4O5S/c1-14-4-7-18(8-5-14)33(31,32)26-11-10-20(25-26)17-6-9-22-19(13-17)21(24-23(29)30)12-15(2)27(22)16(3)28/h4-11,13,15,21,24H,12H2,1-3H3,(H,29,30)/t15-,21+/m0/s1
InChIKeyNYHSGOHLIJFTKB-YCRPNKLZSA-N
XLogP3.55
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 135124990) is [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC(=O)N1c2ccc(-c3ccn(S(=O)(=O)c4ccc(C)cc4)n3)cc2[C@H](NC(=O)O)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is NYHSGOHLIJFTKB-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14-4-7-18(8-5-14)33(31,32)26-11-10-20(25-26)17-6-9-22-19(13-17)21(24-23(29)30)12-15(2)27(22)16(3)28/h4-11,13,15,21,24H,12H2,1-3H3,(H,29,30)/t15-,21+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 468.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 135124990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).