N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

C18H18BrF3N2O2S — CID 164878102

IUPACN-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18BrF3N2O2S/c19-13-2-6-15(7-3-13)27(25,26)16-8-4-14(5-9-16)24-17-10-1-12(11-23-17)18(20,21)22/h1-3,6-7,10-11,14,16H,4-5,8-9H2,(H,23,24)
InChIKeyBMJXIDMIDGQVQO-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.06
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878102) has the molecular formula C18H18BrF3N2O2S and a molecular weight of 463.32 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878102
Molecular FormulaC18H18BrF3N2O2S
Molecular Weight463.32 g/mol
Exact Mass462.02
IUPAC NameN-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18BrF3N2O2S/c19-13-2-6-15(7-3-13)27(25,26)16-8-4-14(5-9-16)24-17-10-1-12(11-23-17)18(20,21)22/h1-3,6-7,10-11,14,16H,4-5,8-9H2,(H,23,24)
InChIKeyBMJXIDMIDGQVQO-UHFFFAOYSA-N
XLogP5.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164878102) is N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is O=S(=O)(c1ccc(Br)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BMJXIDMIDGQVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2S/c19-13-2-6-15(7-3-13)27(25,26)16-8-4-14(5-9-16)24-17-10-1-12(11-23-17)18(20,21)22/h1-3,6-7,10-11,14,16H,4-5,8-9H2,(H,23,24).
What are the key properties of N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 463.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).