5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene

C17H18FNO4S — CID 175130317

IUPAC5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene
SMILESCCOC(=O)c1cc(C)c(N(c2ccc(C)cc2)S(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO4S/c1-4-23-17(20)13-9-12(3)16(15(18)10-13)19(24(21)22)14-7-5-11(2)6-8-14/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyOYDXUWYISRJPQC-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.89
Rot. Bonds5

About 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene

5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene (PubChem CID 175130317) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene
PubChem CID175130317
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene
SMILESCCOC(=O)c1cc(C)c(N(c2ccc(C)cc2)S(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO4S/c1-4-23-17(20)13-9-12(3)16(15(18)10-13)19(24(21)22)14-7-5-11(2)6-8-14/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyOYDXUWYISRJPQC-UHFFFAOYSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene 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

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine
CID 175193399
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
CID 175200275
sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
CID 165450254
ethyl 5-fluoro-4-methyl-9H-carbazole-2-carboxylate
CID 59626434
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene (CID 175130317) is 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene is CCOC(=O)c1cc(C)c(N(c2ccc(C)cc2)S(=O)O)c(F)c1.
What is the InChIKey of 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is OYDXUWYISRJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-4-23-17(20)13-9-12(3)16(15(18)10-13)19(24(21)22)14-7-5-11(2)6-8-14/h5-10H,4H2,1-3H3,(H,21,22).
What are the key properties of 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene?
5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 351.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 175130317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).