N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide

C20H28FN3O4S — CID 155370144

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCC1=NNC(=O)C1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H28FN3O4S/c1-14(16-8-9-18(21)19(11-16)28-13-15-6-7-15)24-29(26,27)10-4-2-3-5-17-12-20(25)23-22-17/h8-9,11,14-15,24H,2-7,10,12-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyQHHSUKZXXTWVLU-CQSZACIVSA-N
MW425.53 g/mol
LogP3.03
Rot. Bonds12

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide (PubChem CID 155370144) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
PubChem CID155370144
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCC1=NNC(=O)C1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H28FN3O4S/c1-14(16-8-9-18(21)19(11-16)28-13-15-6-7-15)24-29(26,27)10-4-2-3-5-17-12-20(25)23-22-17/h8-9,11,14-15,24H,2-7,10,12-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyQHHSUKZXXTWVLU-CQSZACIVSA-N
XLogP3.03
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
CID 146228249
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide (CID 155370144) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCCCC1=NNC(=O)C1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide?
The InChIKey is QHHSUKZXXTWVLU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-14(16-8-9-18(21)19(11-16)28-13-15-6-7-15)24-29(26,27)10-4-2-3-5-17-12-20(25)23-22-17/h8-9,11,14-15,24H,2-7,10,12-13H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide has a molecular weight of 425.53 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155370144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).