4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline

C14H20ClFN2O2S — CID 65283511

IUPAC4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C14H20ClFN2O2S/c1-14(2)4-3-6-18(7-5-14)21(19,20)13-9-12(17)11(16)8-10(13)15/h8-9H,3-7,17H2,1-2H3
InChIKeyYBJFXLVPNMQVCE-UHFFFAOYSA-N
MW334.84 g/mol
LogP3.26
Rot. Bonds2

About 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline

4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 65283511) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
PubChem CID65283511
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C14H20ClFN2O2S/c1-14(2)4-3-6-18(7-5-14)21(19,20)13-9-12(17)11(16)8-10(13)15/h8-9H,3-7,17H2,1-2H3
InChIKeyYBJFXLVPNMQVCE-UHFFFAOYSA-N
XLogP3.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
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-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077464
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
CID 65280982
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline (CID 65283511) is 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline is CC1(C)CCCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1.
What is the InChIKey of 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is YBJFXLVPNMQVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-14(2)4-3-6-18(7-5-14)21(19,20)13-9-12(17)11(16)8-10(13)15/h8-9H,3-7,17H2,1-2H3.
What are the key properties of 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline?
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 334.84 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 65283511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).