(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol

C14H20BrNO3S — CID 82703710

IUPAC(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
SMILESCS(=O)(=O)C1CCCC(C(O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H20BrNO3S/c1-20(18,19)11-4-2-3-9(7-11)14(17)12-8-10(15)5-6-13(12)16/h5-6,8-9,11,14,17H,2-4,7,16H2,1H3
InChIKeyRDDOWTHUAPLUHQ-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.67
Rot. Bonds3

About (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol

(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol (PubChem CID 82703710) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
PubChem CID82703710
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
SMILESCS(=O)(=O)C1CCCC(C(O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H20BrNO3S/c1-20(18,19)11-4-2-3-9(7-11)14(17)12-8-10(15)5-6-13(12)16/h5-6,8-9,11,14,17H,2-4,7,16H2,1H3
InChIKeyRDDOWTHUAPLUHQ-UHFFFAOYSA-N
XLogP2.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822026
(2-bromo-4-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822082
4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline
CID 81201605
[(5-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105280693
(4-bromo-3,5-dimethylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 114329804
(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822100
(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014385
(2,5-dichlorothiophen-3-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 107969794
(3,5-dibromophenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 107976498
(4-bromo-5-chlorothiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 102830337
(2,6-dimethyl-4-pyridinyl)-(3-methylsulfonylcyclohexyl)methanol
CID 107502764
2-(2-amino-5-bromophenyl)-2-(3-methylcyclohexyl)acetic acid
CID 106987383

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol?
The IUPAC name of (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol (CID 82703710) is (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol.
What is the SMILES notation for (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol?
The canonical SMILES for (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol is CS(=O)(=O)C1CCCC(C(O)c2cc(Br)ccc2N)C1.
What is the InChIKey of (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol?
The InChIKey is RDDOWTHUAPLUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-20(18,19)11-4-2-3-9(7-11)14(17)12-8-10(15)5-6-13(12)16/h5-6,8-9,11,14,17H,2-4,7,16H2,1H3.
What are the key properties of (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol?
(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol has a molecular weight of 362.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol is sourced from PubChem (CID 82703710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).