3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline

C11H14ClFN2O3S — CID 62986370

IUPAC3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C11H14ClFN2O3S/c12-9-6-8(14)7-10(11(9)13)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyFOFRKCPKSKBLHN-UHFFFAOYSA-N
MW308.76 g/mol
LogP1.47
Rot. Bonds2

About 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline

3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline (PubChem CID 62986370) has the molecular formula C11H14ClFN2O3S and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
PubChem CID62986370
Molecular FormulaC11H14ClFN2O3S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C11H14ClFN2O3S/c12-9-6-8(14)7-10(11(9)13)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyFOFRKCPKSKBLHN-UHFFFAOYSA-N
XLogP1.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline 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

(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987605
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
5-chloro-2,4-bis(morpholin-4-ylsulfonyl)aniline
CID 1161043
methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline (CID 62986370) is 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline is Nc1cc(Cl)c(F)c(S(=O)(=O)N2CCCOCC2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline?
The InChIKey is FOFRKCPKSKBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O3S/c12-9-6-8(14)7-10(11(9)13)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2.
What are the key properties of 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline?
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline has a molecular weight of 308.76 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 62986370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).