methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate

C14H10N4O4S — CID 168609751

IUPACmethyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H10N4O4S/c1-22-14(19)11-5-10(23(2,20)21)3-4-12(11)18-13(8-17)9(6-15)7-16/h3-5,18H,1-2H3
InChIKeySCPSMHDQCHNVDN-UHFFFAOYSA-N
MW330.33 g/mol
LogP1.11
Rot. Bonds4

About methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate

methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168609751) has the molecular formula C14H10N4O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168609751
Molecular FormulaC14H10N4O4S
Molecular Weight330.33 g/mol
Exact Mass330.04
IUPAC Namemethyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H10N4O4S/c1-22-14(19)11-5-10(23(2,20)21)3-4-12(11)18-13(8-17)9(6-15)7-16/h3-5,18H,1-2H3
InChIKeySCPSMHDQCHNVDN-UHFFFAOYSA-N
XLogP1.11
TPSA143.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate 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

5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
CID 167845449
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
methyl 3-methyl-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]benzoate
CID 35249899
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate (CID 168609751) is methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is SCPSMHDQCHNVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S/c1-22-14(19)11-5-10(23(2,20)21)3-4-12(11)18-13(8-17)9(6-15)7-16/h3-5,18H,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate?
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 330.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168609751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).