N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide

C21H27FN2O4S — CID 132666868

IUPACN-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCCc1ccc(F)cc1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O4S/c1-4-20(21(25)23-14-6-7-16-10-12-17(22)13-11-16)24(29(3,26)27)18-8-5-9-19(15-18)28-2/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25)
InChIKeyKZXZSHDUTURDFL-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.13
Rot. Bonds10

About N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132666868) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID132666868
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCCc1ccc(F)cc1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O4S/c1-4-20(21(25)23-14-6-7-16-10-12-17(22)13-11-16)24(29(3,26)27)18-8-5-9-19(15-18)28-2/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25)
InChIKeyKZXZSHDUTURDFL-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.13
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-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132671760
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]butanamide
CID 132670026
N-[1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132663188
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132944611
N-[3-(3-methoxyphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132662384
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229418
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955
N-(2-bromophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132672273

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 132666868) is N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide is CCC(C(=O)NCCCc1ccc(F)cc1)N(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is KZXZSHDUTURDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-4-20(21(25)23-14-6-7-16-10-12-17(22)13-11-16)24(29(3,26)27)18-8-5-9-19(15-18)28-2/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 422.52 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132666868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).