N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide

C22H28FNO4S — CID 4129978

IUPACN-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H28FNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25)
InChIKeyALMJZCWQYLXHEI-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.19
Rot. Bonds11

About N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide

N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide (PubChem CID 4129978) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
PubChem CID4129978
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC NameN-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H28FNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25)
InChIKeyALMJZCWQYLXHEI-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.19
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

Safinamide Mesylate
CID 3038502
3-[(2-fluorobenzyl)thio]-N-(3-methoxybenzyl)propanamide
CID 5053730
2,2,2-trifluoro-N-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]acetamide
CID 44390714
N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide
CID 2999482
N-(4-ethoxy-3-methoxybenzyl)-3-[(2-methylbenzyl)sulfonyl]propanamide
CID 3659640
N-(4-ethoxy-3-methoxybenzyl)-3-[(2-fluorobenzyl)thio]propanamide
CID 4083010
N-[(2-Methoxyphenyl)methyl]-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 4135985
N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorobenzyl)sulfonyl]propanamide
CID 4177496
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-[1-(4-Butoxyphenyl)ethyl]-1-(propane-1-sulfonyl)piperidine-3-carboxamide
CID 9550684
N-[(4-ethoxyphenyl)methyl]-4-fluoro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44443994
2-(benzylsulfonyl)-N-(2-methoxybenzyl)acetamide
CID 977364

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide (CID 4129978) is N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide is CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The InChIKey is ALMJZCWQYLXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25).
What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide has a molecular weight of 421.53 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 4129978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).