1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene

C18H19ClFNO5S — CID 175200275

IUPAC1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
SMILESCCOC(=O)c1ccc(N(c2cc(Cl)ccc2CC(C)O)S(=O)O)c(F)c1
InChIInChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21(27(24)25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,22H,3,8H2,1-2H3,(H,24,25)
InChIKeyYZKBCYQTLVTVOU-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.85
Rot. Bonds7

About 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene

1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene (PubChem CID 175200275) has the molecular formula C18H19ClFNO5S and a molecular weight of 415.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
PubChem CID175200275
Molecular FormulaC18H19ClFNO5S
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Name1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
SMILESCCOC(=O)c1ccc(N(c2cc(Cl)ccc2CC(C)O)S(=O)O)c(F)c1
InChIInChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21(27(24)25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,22H,3,8H2,1-2H3,(H,24,25)
InChIKeyYZKBCYQTLVTVOU-UHFFFAOYSA-N
XLogP3.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene?
The IUPAC name of 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene (CID 175200275) is 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene.
What is the SMILES notation for 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene?
The canonical SMILES for 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene is CCOC(=O)c1ccc(N(c2cc(Cl)ccc2CC(C)O)S(=O)O)c(F)c1.
What is the InChIKey of 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene?
The InChIKey is YZKBCYQTLVTVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21(27(24)25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,22H,3,8H2,1-2H3,(H,24,25).
What are the key properties of 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene?
1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene has a molecular weight of 415.87 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene is sourced from PubChem (CID 175200275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).