N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide

C13H20ClFN2O2S — CID 115982817

IUPACN-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNCc1cccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C13H20ClFN2O2S/c1-3-17(20(2,18)19)9-5-8-16-10-11-6-4-7-12(15)13(11)14/h4,6-7,16H,3,5,8-10H2,1-2H3
InChIKeyPGHZPXRLQPDDQP-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.24
Rot. Bonds8

About N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide

N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide (PubChem CID 115982817) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
PubChem CID115982817
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC NameN-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNCc1cccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C13H20ClFN2O2S/c1-3-17(20(2,18)19)9-5-8-16-10-11-6-4-7-12(15)13(11)14/h4,6-7,16H,3,5,8-10H2,1-2H3
InChIKeyPGHZPXRLQPDDQP-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
N-[3-[1-(2,6-difluorophenyl)ethylamino]propyl]-N-ethylmethanesulfonamide
CID 61015400
N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 103241515
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
CID 66416628

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide (CID 115982817) is N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNCc1cccc(F)c1Cl)S(C)(=O)=O.
What is the InChIKey of N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is PGHZPXRLQPDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-3-17(20(2,18)19)9-5-8-16-10-11-6-4-7-12(15)13(11)14/h4,6-7,16H,3,5,8-10H2,1-2H3.
What are the key properties of N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 115982817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).