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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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).