[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

C29H30N4O6S — CID 4043682

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C29H30N4O6S/c1-19-16-17-24(18-25(19)29(36)39-21(3)27(34)31(4)22-12-8-6-9-13-22)40(37,38)30-26-20(2)32(5)33(28(26)35)23-14-10-7-11-15-23/h6-18,21,30H,1-5H3
InChIKeyKHRYQDMZQMMTIA-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.80
Rot. Bonds8

About [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 4043682) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
PubChem CID4043682
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C29H30N4O6S/c1-19-16-17-24(18-25(19)29(36)39-21(3)27(34)31(4)22-12-8-6-9-13-22)40(37,38)30-26-20(2)32(5)33(28(26)35)23-14-10-7-11-15-23/h6-18,21,30H,1-5H3
InChIKeyKHRYQDMZQMMTIA-UHFFFAOYSA-N
XLogP3.80
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (CID 4043682) is [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
The InChIKey is KHRYQDMZQMMTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-19-16-17-24(18-25(19)29(36)39-21(3)27(34)31(4)22-12-8-6-9-13-22)40(37,38)30-26-20(2)32(5)33(28(26)35)23-14-10-7-11-15-23/h6-18,21,30H,1-5H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 562.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 4043682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).