3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid

C16H24BrNO2S — CID 142978387

IUPAC3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid
SMILESO=S(O)CCCNC1(Cc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H24BrNO2S/c17-15-7-5-14(6-8-15)13-16(9-2-1-3-10-16)18-11-4-12-21(19)20/h5-8,18H,1-4,9-13H2,(H,19,20)
InChIKeyNYDWKZOISLHYTO-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.90
Rot. Bonds7

About 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid

3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid (PubChem CID 142978387) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid
PubChem CID142978387
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid
SMILESO=S(O)CCCNC1(Cc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H24BrNO2S/c17-15-7-5-14(6-8-15)13-16(9-2-1-3-10-16)18-11-4-12-21(19)20/h5-8,18H,1-4,9-13H2,(H,19,20)
InChIKeyNYDWKZOISLHYTO-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid (CID 142978387) is 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid is O=S(O)CCCNC1(Cc2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid?
The InChIKey is NYDWKZOISLHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c17-15-7-5-14(6-8-15)13-16(9-2-1-3-10-16)18-11-4-12-21(19)20/h5-8,18H,1-4,9-13H2,(H,19,20).
What are the key properties of 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid?
3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid has a molecular weight of 374.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 142978387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).