2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C12H17FN2O3S — CID 62986535

IUPAC2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCCO1
InChIInChI=1S/C12H17FN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyHNCCTFNMOXXYGN-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.21
Rot. Bonds2

About 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 62986535) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID62986535
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCCO1
InChIInChI=1S/C12H17FN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyHNCCTFNMOXXYGN-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539
2-methyl-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43104694
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methylmorpholine
CID 52985823
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
[2-fluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 55171349
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 62986535) is 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCCO1.
What is the InChIKey of 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is HNCCTFNMOXXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 288.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 62986535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).