N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide

C20H32FNO4S — CID 146353456

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H32FNO4S/c1-15(22-27(23,24)11-5-10-25-14-20(2,3)4)17-8-9-18(21)19(12-17)26-13-16-6-7-16/h8-9,12,15-16,22H,5-7,10-11,13-14H2,1-4H3/t15-/m1/s1
InChIKeyLOHQLPNCZYIDDD-OAHLLOKOSA-N
MW401.54 g/mol
LogP4.05
Rot. Bonds11

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide (PubChem CID 146353456) has the molecular formula C20H32FNO4S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
PubChem CID146353456
Molecular FormulaC20H32FNO4S
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H32FNO4S/c1-15(22-27(23,24)11-5-10-25-14-20(2,3)4)17-8-9-18(21)19(12-17)26-13-16-6-7-16/h8-9,12,15-16,22H,5-7,10-11,13-14H2,1-4H3/t15-/m1/s1
InChIKeyLOHQLPNCZYIDDD-OAHLLOKOSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
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-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
CID 146352879
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-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
CID 155370144
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide (CID 146353456) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The InChIKey is LOHQLPNCZYIDDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32FNO4S/c1-15(22-27(23,24)11-5-10-25-14-20(2,3)4)17-8-9-18(21)19(12-17)26-13-16-6-7-16/h8-9,12,15-16,22H,5-7,10-11,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide has a molecular weight of 401.54 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide is sourced from PubChem (CID 146353456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).