N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide

C11H20F2N4O3S — CID 106091929

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H20F2N4O3S/c1-8(2)14-5-9-6-15-17-11(9)21(18,19)16-3-4-20-7-10(12)13/h6,8,10,14,16H,3-5,7H2,1-2H3,(H,15,17)
InChIKeyFHRVMSXPOUEQHS-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.47
Rot. Bonds10

About N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide

N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide (PubChem CID 106091929) has the molecular formula C11H20F2N4O3S and a molecular weight of 326.37 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
PubChem CID106091929
Molecular FormulaC11H20F2N4O3S
Molecular Weight326.37 g/mol
Exact Mass326.12
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H20F2N4O3S/c1-8(2)14-5-9-6-15-17-11(9)21(18,19)16-3-4-20-7-10(12)13/h6,8,10,14,16H,3-5,7H2,1-2H3,(H,15,17)
InChIKeyFHRVMSXPOUEQHS-UHFFFAOYSA-N
XLogP0.47
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106091908
N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106055677
4-(ethylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 106085428
N-(cyclopentylmethyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106027031
N-(2-ethoxypropyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106078834
4-(ethylaminomethyl)-N-(2-propan-2-yloxyethyl)-1H-pyrazole-5-sulfonamide
CID 106077632
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106017591
N-(1H-imidazol-2-ylmethyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106069346
4-(aminomethyl)-N-(2-ethoxyethyl)-1H-pyrazole-5-sulfonamide
CID 106019742
4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106071704
4-[(cyclopropylamino)methyl]-N-(3-methylbutyl)-1H-pyrazole-5-sulfonamide
CID 106059009
N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide (CID 106091929) is N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide is CC(C)NCc1cn[nH]c1S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is FHRVMSXPOUEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N4O3S/c1-8(2)14-5-9-6-15-17-11(9)21(18,19)16-3-4-20-7-10(12)13/h6,8,10,14,16H,3-5,7H2,1-2H3,(H,15,17).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 326.37 g/mol, XLogP of 0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106091929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).