N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide

C12H18F2N2O2S — CID 106055202

IUPACN-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
SMILESCCNCCCS(=O)(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H18F2N2O2S/c1-2-15-6-3-7-19(17,18)16-9-10-4-5-11(13)8-12(10)14/h4-5,8,15-16H,2-3,6-7,9H2,1H3
InChIKeyAJCNUGMMYPMERI-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.38
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide

N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide (PubChem CID 106055202) has the molecular formula C12H18F2N2O2S and a molecular weight of 292.35 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
PubChem CID106055202
Molecular FormulaC12H18F2N2O2S
Molecular Weight292.35 g/mol
Exact Mass292.11
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
SMILESCCNCCCS(=O)(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H18F2N2O2S/c1-2-15-6-3-7-19(17,18)16-9-10-4-5-11(13)8-12(10)14/h4-5,8,15-16H,2-3,6-7,9H2,1H3
InChIKeyAJCNUGMMYPMERI-UHFFFAOYSA-N
XLogP1.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.38
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

2-chloro-N-[(2,4-difluorophenyl)methyl]ethanesulfonamide
CID 107651860
N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106055191
N-[(2,5-difluorophenyl)methyl]butane-1-sulfonamide
CID 110780977
3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
CID 64645454
3-(ethylamino)-N-[(4-ethylphenyl)methyl]propane-1-sulfonamide
CID 106088955
3-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 106049134
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514
N-[(2,5-difluorophenyl)methyl]-2-(propylamino)ethanesulfonamide
CID 106065163
3-(ethylamino)-N-(naphthalen-1-ylmethyl)propane-1-sulfonamide
CID 106062043
N-(4-bromo-3-fluorophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106067092
4-(ethylamino)-N-(4-fluoro-2-iodophenyl)butane-1-sulfonamide
CID 106071458
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide (CID 106055202) is N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide is CCNCCCS(=O)(=O)NCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide?
The InChIKey is AJCNUGMMYPMERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S/c1-2-15-6-3-7-19(17,18)16-9-10-4-5-11(13)8-12(10)14/h4-5,8,15-16H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide?
N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide has a molecular weight of 292.35 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide is sourced from PubChem (CID 106055202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).