N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C14H22F2N2O2S — CID 106055191

IUPACN-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C14H22F2N2O2S/c1-11(2)17-7-3-4-8-21(19,20)18-10-12-5-6-13(15)9-14(12)16/h5-6,9,11,17-18H,3-4,7-8,10H2,1-2H3
InChIKeyHEYDZYHAIVXMTA-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.16
Rot. Bonds9

About N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106055191) has the molecular formula C14H22F2N2O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106055191
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C14H22F2N2O2S/c1-11(2)17-7-3-4-8-21(19,20)18-10-12-5-6-13(15)9-14(12)16/h5-6,9,11,17-18H,3-4,7-8,10H2,1-2H3
InChIKeyHEYDZYHAIVXMTA-UHFFFAOYSA-N
XLogP2.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.16
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-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
CID 106055202
2-chloro-N-[(2,4-difluorophenyl)methyl]ethanesulfonamide
CID 107651860
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 54973798
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
N-[(2,5-difluorophenyl)methyl]butane-1-sulfonamide
CID 110780977
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106094917
N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106071794
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
1,4-difluoro-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106058043
1-(2-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]methanesulfonamide
CID 110782254
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114185428
N-(4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54973547

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106055191) is N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is HEYDZYHAIVXMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-11(2)17-7-3-4-8-21(19,20)18-10-12-5-6-13(15)9-14(12)16/h5-6,9,11,17-18H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.16, 9 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]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106055191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).