1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol

C12H15BrClFN2O3S — CID 103077595

IUPAC1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C12H15BrClFN2O3S/c1-12(18)2-4-17(5-3-12)21(19,20)8-6-7(14)9(13)11(16)10(8)15/h6,18H,2-5,16H2,1H3
InChIKeyRNVBROWHPSUNCQ-UHFFFAOYSA-N
MW401.69 g/mol
LogP2.36
Rot. Bonds2

About 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol

1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol (PubChem CID 103077595) has the molecular formula C12H15BrClFN2O3S and a molecular weight of 401.69 g/mol. Its IUPAC name is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
PubChem CID103077595
Molecular FormulaC12H15BrClFN2O3S
Molecular Weight401.69 g/mol
Exact Mass399.97
IUPAC Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C12H15BrClFN2O3S/c1-12(18)2-4-17(5-3-12)21(19,20)8-6-7(14)9(13)11(16)10(8)15/h6,18H,2-5,16H2,1H3
InChIKeyRNVBROWHPSUNCQ-UHFFFAOYSA-N
XLogP2.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(5-Amino-3-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81095818
1-(3-Amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103051840
2-Bromo-3-chloro-6-fluoro-5-(4-methylpiperidin-1-yl)sulfonylaniline
CID 103077138
2-Bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 103077142
2-Bromo-3-chloro-6-fluoro-5-morpholin-4-ylsulfonylaniline
CID 103077144
2-Bromo-3-chloro-6-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 103077146
2-Bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
CID 103077149
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103077152
3-amino-4-bromo-5-chloro-N-ethyl-2-fluorobenzenesulfonamide
CID 103077157
2-Bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077160
2-Bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 103077161

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The IUPAC name of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol (CID 103077595) is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The canonical SMILES for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol is CC1(O)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1.
What is the InChIKey of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The InChIKey is RNVBROWHPSUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O3S/c1-12(18)2-4-17(5-3-12)21(19,20)8-6-7(14)9(13)11(16)10(8)15/h6,18H,2-5,16H2,1H3.
What are the key properties of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol has a molecular weight of 401.69 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol is sourced from PubChem (CID 103077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).