N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine

C13H20BrNO2S2 — CID 106513036

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine
SMILESO=S(=O)(CCNCc1cc(Br)cs1)C1CCCCC1
InChIInChI=1S/C13H20BrNO2S2/c14-11-8-12(18-10-11)9-15-6-7-19(16,17)13-4-2-1-3-5-13/h8,10,13,15H,1-7,9H2
InChIKeyHKJZBLSRLOVLQI-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.35
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine (PubChem CID 106513036) has the molecular formula C13H20BrNO2S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine
PubChem CID106513036
Molecular FormulaC13H20BrNO2S2
Molecular Weight366.35 g/mol
Exact Mass365.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine
SMILESO=S(=O)(CCNCc1cc(Br)cs1)C1CCCCC1
InChIInChI=1S/C13H20BrNO2S2/c14-11-8-12(18-10-11)9-15-6-7-19(16,17)13-4-2-1-3-5-13/h8,10,13,15H,1-7,9H2
InChIKeyHKJZBLSRLOVLQI-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine (CID 106513036) is N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine is O=S(=O)(CCNCc1cc(Br)cs1)C1CCCCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine?
The InChIKey is HKJZBLSRLOVLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S2/c14-11-8-12(18-10-11)9-15-6-7-19(16,17)13-4-2-1-3-5-13/h8,10,13,15H,1-7,9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine has a molecular weight of 366.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine is sourced from PubChem (CID 106513036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).