1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione

C16H19NO5S — CID 54377791

IUPAC1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione
SMILESC/N=C/C(C(=O)c1ccc(OC)c(S(C)(=O)=O)c1)C(=O)C1CC1
InChIInChI=1S/C16H19NO5S/c1-17-9-12(15(18)10-4-5-10)16(19)11-6-7-13(22-2)14(8-11)23(3,20)21/h6-10,12H,4-5H2,1-3H3/b17-9+
InChIKeyUXTSUGXWKHSGDQ-RQZCQDPDSA-N
MW337.40 g/mol
LogP1.58
Rot. Bonds7

About 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione

1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione (PubChem CID 54377791) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione
PubChem CID54377791
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione
SMILESC/N=C/C(C(=O)c1ccc(OC)c(S(C)(=O)=O)c1)C(=O)C1CC1
InChIInChI=1S/C16H19NO5S/c1-17-9-12(15(18)10-4-5-10)16(19)11-6-7-13(22-2)14(8-11)23(3,20)21/h6-10,12H,4-5H2,1-3H3/b17-9+
InChIKeyUXTSUGXWKHSGDQ-RQZCQDPDSA-N
XLogP1.58
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methylsulfonylbenzoyl iodide
CID 137414165
2-methoxy-1-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 66871472
5-(cyclopropanecarbonyl)-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 39450572
N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxy-3-methylsulfonylbenzamide
CID 110625200
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
(5-cyclopropyl-1,2-oxazol-4-yl)-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 22072925
5-(cyclopropanecarbonyl)-2-methoxy-N-propylbenzenesulfonamide
CID 39416904
1-(4-fluorophenyl)-2-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 165436373
4-methoxy-3-methylsulfonyl-N,N-dipropylbenzamide
CID 110416415
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 110633915
(4-methoxy-3-methylsulfonylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 110631332
4-methoxy-3-methylsulfonyl-N-(2-propan-2-yloxyethyl)benzamide
CID 110610417

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione (CID 54377791) is 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione is C/N=C/C(C(=O)c1ccc(OC)c(S(C)(=O)=O)c1)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione?
The InChIKey is UXTSUGXWKHSGDQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-17-9-12(15(18)10-4-5-10)16(19)11-6-7-13(22-2)14(8-11)23(3,20)21/h6-10,12H,4-5H2,1-3H3/b17-9+.
What are the key properties of 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione?
1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione has a molecular weight of 337.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione is sourced from PubChem (CID 54377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).