(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C23H28N4O4S — CID 2238258

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H28N4O4S/c1-15-12-13-20(14-16(15)2)27(32(6,30)31)18(4)22(28)24-21-17(3)25(5)26(23(21)29)19-10-8-7-9-11-19/h7-14,18H,1-6H3,(H,24,28)/t18-/m0/s1
InChIKeyQUORRAFEJPPCPI-SFHVURJKSA-N
MW456.57 g/mol
LogP2.89
Rot. Bonds6

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 2238258) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID2238258
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H28N4O4S/c1-15-12-13-20(14-16(15)2)27(32(6,30)31)18(4)22(28)24-21-17(3)25(5)26(23(21)29)19-10-8-7-9-11-19/h7-14,18H,1-6H3,(H,24,28)/t18-/m0/s1
InChIKeyQUORRAFEJPPCPI-SFHVURJKSA-N
XLogP2.89
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-methylsulfonylanilino)propanamide
CID 2912654
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2301858
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 126413893
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 78817663
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 2238258) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is QUORRAFEJPPCPI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-12-13-20(14-16(15)2)27(32(6,30)31)18(4)22(28)24-21-17(3)25(5)26(23(21)29)19-10-8-7-9-11-19/h7-14,18H,1-6H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 456.57 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 2238258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).