N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide

C11H16BrClN2O2S — CID 103707668

IUPACN-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C11H16BrClN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyJBTLPFADQHSWPQ-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.13
Rot. Bonds7

About N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide

N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide (PubChem CID 103707668) has the molecular formula C11H16BrClN2O2S and a molecular weight of 355.69 g/mol. Its IUPAC name is N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
PubChem CID103707668
Molecular FormulaC11H16BrClN2O2S
Molecular Weight355.69 g/mol
Exact Mass353.98
IUPAC NameN-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C11H16BrClN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyJBTLPFADQHSWPQ-UHFFFAOYSA-N
XLogP2.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromo-5-chlorophenyl)ethyl]methanesulfonamide
CID 122140732
N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[3-[(2-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611752
N-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 66159928
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417
4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
CID 106336500
N-[(2-bromo-5-chlorophenyl)methyl]-2-phenylethanamine
CID 66161236
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide (CID 103707668) is N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cc(Cl)ccc1Br.
What is the InChIKey of N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is JBTLPFADQHSWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3.
What are the key properties of N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 355.69 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103707668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).