1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide

C12H17F3N2O2S — CID 106056088

IUPAC1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H17F3N2O2S/c1-3-4-16-7-8(2)20(18,19)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16-17H,3-4,7H2,1-2H3
InChIKeyQNXNQJDDYQOTFQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.23
Rot. Bonds7

About 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide

1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide (PubChem CID 106056088) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide.

Molecular Properties

Compound Name1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide
PubChem CID106056088
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H17F3N2O2S/c1-3-4-16-7-8(2)20(18,19)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16-17H,3-4,7H2,1-2H3
InChIKeyQNXNQJDDYQOTFQ-UHFFFAOYSA-N
XLogP2.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(propylamino)-N-(2,4,6-trifluorophenyl)propane-2-sulfonamide
CID 106069542
N-(2,3-difluorophenyl)-1-(propylamino)propane-2-sulfonamide
CID 106017484
N-(5-bromo-2-chlorophenyl)-1-(propylamino)propane-2-sulfonamide
CID 106056724
N-(2,5-dimethoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106058883
N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide
CID 106030472
N-(4-ethylphenyl)-1-(propylamino)propane-2-sulfonamide
CID 107278431
1-(ethylamino)-N-(2,3,4-trifluorophenyl)propane-2-sulfonamide
CID 106058008
N-(3,4-difluorophenyl)-1-(ethylamino)propane-2-sulfonamide
CID 114141175
N-(1-methylpyrazol-3-yl)-1-(propylamino)propane-2-sulfonamide
CID 114135430
N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106076653
1-(methylamino)-N-(2,3,5,6-tetrafluorophenyl)propane-2-sulfonamide
CID 106087564
2-(methylamino)-N-(2,4,5-trifluorophenyl)ethanesulfonamide
CID 62809009

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide?
The IUPAC name of 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide (CID 106056088) is 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide.
What is the SMILES notation for 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide?
The canonical SMILES for 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide?
The InChIKey is QNXNQJDDYQOTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-3-4-16-7-8(2)20(18,19)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16-17H,3-4,7H2,1-2H3.
What are the key properties of 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide?
1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide is sourced from PubChem (CID 106056088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).