N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H17ClF2N2O2S — CID 83088481

IUPACN-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H17ClF2N2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3
InChIKeyIDJUJLTUFNTUAO-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.75
Rot. Bonds7

About N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 83088481) has the molecular formula C12H17ClF2N2O2S and a molecular weight of 326.80 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID83088481
Molecular FormulaC12H17ClF2N2O2S
Molecular Weight326.80 g/mol
Exact Mass326.07
IUPAC NameN-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H17ClF2N2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3
InChIKeyIDJUJLTUFNTUAO-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 83088481) is N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is IDJUJLTUFNTUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3.
What are the key properties of N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 326.80 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 83088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).