N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H17Cl2FN2O2S — CID 83079000

IUPACN-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H17Cl2FN2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(15)7-11(12)14/h6-8,16-17H,3-5H2,1-2H3
InChIKeyIPZSUWHFIXMVKE-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.26
Rot. Bonds7

About N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 83079000) has the molecular formula C12H17Cl2FN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID83079000
Molecular FormulaC12H17Cl2FN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.04
IUPAC NameN-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H17Cl2FN2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(15)7-11(12)14/h6-8,16-17H,3-5H2,1-2H3
InChIKeyIPZSUWHFIXMVKE-UHFFFAOYSA-N
XLogP3.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.26
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-(2,6-dichlorophenyl)ethane-1-sulfonamide
CID 4451157
2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline
CID 99714228
2-Azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide
CID 29080299
2-amino-N-(2-chloro-4-fluorophenyl)ethanesulfonamide
CID 29080300
N-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972103
N-(4-chloro-3-fluorophenyl)piperidine-3-sulfonamide
CID 54972104
N-(4-chloro-3-fluorophenyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 54972105
N-(5-chloro-2-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972124
N-(4-chloro-3-fluorophenyl)-2-(ethylamino)ethanesulfonamide
CID 54972153
N-(2-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972167
N-(5-chloro-2-fluorophenyl)piperidine-3-sulfonamide
CID 54972172
N-(5-chloro-2-fluorophenyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 54972173

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 83079000) is N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is IPZSUWHFIXMVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2FN2O2S/c1-8(2)16-4-3-5-20(18,19)17-12-10(13)6-9(15)7-11(12)14/h6-8,16-17H,3-5H2,1-2H3.
What are the key properties of N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 343.25 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 83079000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).