2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline

C13H17BrClFN2O2S — CID 103077464

IUPAC2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C13H17BrClFN2O2S/c1-13(2)3-5-18(6-4-13)21(19,20)9-7-8(15)10(14)12(17)11(9)16/h7H,3-6,17H2,1-2H3
InChIKeyKEEZMOXHSQIXGI-UHFFFAOYSA-N
MW399.71 g/mol
LogP3.63
Rot. Bonds2

About 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline

2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline (PubChem CID 103077464) has the molecular formula C13H17BrClFN2O2S and a molecular weight of 399.71 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
PubChem CID103077464
Molecular FormulaC13H17BrClFN2O2S
Molecular Weight399.71 g/mol
Exact Mass397.99
IUPAC Name2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C13H17BrClFN2O2S/c1-13(2)3-5-18(6-4-13)21(19,20)9-7-8(15)10(14)12(17)11(9)16/h7H,3-6,17H2,1-2H3
InChIKeyKEEZMOXHSQIXGI-UHFFFAOYSA-N
XLogP3.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077581
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103077595
2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
CID 107212145
4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperazin-2-one
CID 103077171
2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077399
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
CID 115421562

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline?
The IUPAC name of 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline (CID 103077464) is 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline.
What is the SMILES notation for 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline?
The canonical SMILES for 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline is CC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1.
What is the InChIKey of 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline?
The InChIKey is KEEZMOXHSQIXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClFN2O2S/c1-13(2)3-5-18(6-4-13)21(19,20)9-7-8(15)10(14)12(17)11(9)16/h7H,3-6,17H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline?
2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline has a molecular weight of 399.71 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline is sourced from PubChem (CID 103077464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).