N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C23H30FN3O5S — CID 132944611

IUPACN-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O5S/c1-5-21(23(29)25-6-2)26(15-17-10-12-18(24)13-11-17)22(28)16-27(33(4,30)31)19-8-7-9-20(14-19)32-3/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyBAJUYVRWBKXRIA-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.54
Rot. Bonds11

About N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132944611) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132944611
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O5S/c1-5-21(23(29)25-6-2)26(15-17-10-12-18(24)13-11-17)22(28)16-27(33(4,30)31)19-8-7-9-20(14-19)32-3/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyBAJUYVRWBKXRIA-UHFFFAOYSA-N
XLogP2.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132678662
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132676703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100711193
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132688820
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564925
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680724
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132682865
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678889
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132688507
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132683552
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678895
N-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746500

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132944611) is N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is BAJUYVRWBKXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-5-21(23(29)25-6-2)26(15-17-10-12-18(24)13-11-17)22(28)16-27(33(4,30)31)19-8-7-9-20(14-19)32-3/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29).
What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 479.57 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132944611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).