4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline

C11H14ClFN2O2S2 — CID 61419326

IUPAC4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCCSCC2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O2S2/c12-8-6-9(13)10(14)7-11(8)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyLLZZMDLNVSOTES-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.19
Rot. Bonds2

About 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline

4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline (PubChem CID 61419326) has the molecular formula C11H14ClFN2O2S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
PubChem CID61419326
Molecular FormulaC11H14ClFN2O2S2
Molecular Weight324.83 g/mol
Exact Mass324.02
IUPAC Name4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCCSCC2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O2S2/c12-8-6-9(13)10(14)7-11(8)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyLLZZMDLNVSOTES-UHFFFAOYSA-N
XLogP2.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.19
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

4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
CID 61112259
4-chloro-2-fluoro-5-(oxazinan-2-ylsulfonyl)aniline
CID 113375351
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline (CID 61419326) is 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline is Nc1cc(S(=O)(=O)N2CCCSCC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The InChIKey is LLZZMDLNVSOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S2/c12-8-6-9(13)10(14)7-11(8)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2.
What are the key properties of 4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline has a molecular weight of 324.83 g/mol, XLogP of 2.19, 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-(1,4-thiazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 61419326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).