(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione

C18H24N2O4S — CID 66863657

IUPAC(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
SMILESCNc1c(S(C)(=O)=O)ccc(C(=O)/C(=C\N(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C18H24N2O4S/c1-11-13(8-9-15(16(11)19-2)25(5,23)24)18(22)14(10-20(3)4)17(21)12-6-7-12/h8-10,12,19H,6-7H2,1-5H3/b14-10-
InChIKeyUSNUNKVBVKQBNE-UVTDQMKNSA-N
MW364.47 g/mol
LogP2.05
Rot. Bonds7

About (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione

(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione (PubChem CID 66863657) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
PubChem CID66863657
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
SMILESCNc1c(S(C)(=O)=O)ccc(C(=O)/C(=C\N(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C18H24N2O4S/c1-11-13(8-9-15(16(11)19-2)25(5,23)24)18(22)14(10-20(3)4)17(21)12-6-7-12/h8-10,12,19H,6-7H2,1-5H3/b14-10-
InChIKeyUSNUNKVBVKQBNE-UVTDQMKNSA-N
XLogP2.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
CID 66863658
(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione
CID 22875071
3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid
CID 57424945
2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
CID 66877152
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042
1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione
CID 54205183
2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
CID 151662804
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312
4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 57424944
2-chloro-N-methyl-6-methylsulfonylaniline
CID 21161571
1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate
CID 159890158
N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide
CID 70127193

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione?
The IUPAC name of (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione (CID 66863657) is (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione.
What is the SMILES notation for (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione?
The canonical SMILES for (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione is CNc1c(S(C)(=O)=O)ccc(C(=O)/C(=C\N(C)C)C(=O)C2CC2)c1C.
What is the InChIKey of (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione?
The InChIKey is USNUNKVBVKQBNE-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-11-13(8-9-15(16(11)19-2)25(5,23)24)18(22)14(10-20(3)4)17(21)12-6-7-12/h8-10,12,19H,6-7H2,1-5H3/b14-10-.
What are the key properties of (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione?
(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione has a molecular weight of 364.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione is sourced from PubChem (CID 66863657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).