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

C12H16ClFN2O3S — CID 62988467

IUPAC4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CCCO1
InChIInChI=1S/C12H16ClFN2O3S/c1-8-7-16(3-2-4-19-8)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,2-4,7,15H2,1H3
InChIKeyVSRPXRUBOWPVTI-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.86
Rot. Bonds2

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

4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 62988467) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID62988467
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CCCO1
InChIInChI=1S/C12H16ClFN2O3S/c1-8-7-16(3-2-4-19-8)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,2-4,7,15H2,1H3
InChIKeyVSRPXRUBOWPVTI-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.86
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

5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
4-chloro-2-fluoro-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773826
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 81452514

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 62988467) is 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CCCO1.
What is the InChIKey of 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is VSRPXRUBOWPVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-8-7-16(3-2-4-19-8)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 322.79 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 62988467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).