N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine

C15H19BrN2O2S — CID 114414008

IUPACN-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
SMILESO=S(=O)(c1cc(CNC2CC2)ccc1Br)N1CC=CCC1
InChIInChI=1S/C15H19BrN2O2S/c16-14-7-4-12(11-17-13-5-6-13)10-15(14)21(19,20)18-8-2-1-3-9-18/h1-2,4,7,10,13,17H,3,5-6,8-9,11H2
InChIKeyQNHCNAJMKLPCHJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.65
Rot. Bonds5

About N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine

N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine (PubChem CID 114414008) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
PubChem CID114414008
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC NameN-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
SMILESO=S(=O)(c1cc(CNC2CC2)ccc1Br)N1CC=CCC1
InChIInChI=1S/C15H19BrN2O2S/c16-14-7-4-12(11-17-13-5-6-13)10-15(14)21(19,20)18-8-2-1-3-9-18/h1-2,4,7,10,13,17H,3,5-6,8-9,11H2
InChIKeyQNHCNAJMKLPCHJ-UHFFFAOYSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
CID 114413951
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961603
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
N-[2-[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]ethyl]cyclopropanamine
CID 114414087
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-4-bromophenyl]methanol
CID 79935973
5-[(cyclopropylamino)methyl]-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032651
N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 79178519

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine (CID 114414008) is N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine is O=S(=O)(c1cc(CNC2CC2)ccc1Br)N1CC=CCC1.
What is the InChIKey of N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine?
The InChIKey is QNHCNAJMKLPCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c16-14-7-4-12(11-17-13-5-6-13)10-15(14)21(19,20)18-8-2-1-3-9-18/h1-2,4,7,10,13,17H,3,5-6,8-9,11H2.
What are the key properties of N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine?
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine has a molecular weight of 371.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).