3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide

C18H21FN4O4S — CID 55666059

IUPAC3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cccnc2)cc1F
InChIInChI=1S/C18H21FN4O4S/c1-13-5-6-14(10-16(13)19)18(25)22-9-8-21-17(24)12-23(2)28(26,27)15-4-3-7-20-11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyTVMVUKBVVHDXOY-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.70
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide (PubChem CID 55666059) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide
PubChem CID55666059
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cccnc2)cc1F
InChIInChI=1S/C18H21FN4O4S/c1-13-5-6-14(10-16(13)19)18(25)22-9-8-21-17(24)12-23(2)28(26,27)15-4-3-7-20-11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyTVMVUKBVVHDXOY-UHFFFAOYSA-N
XLogP0.70
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.70
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

2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650
4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119352881
N-(3-aminobutyl)-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119495672
2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
CID 120526439
N-[2-(2-methoxyphenyl)ethyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55666194
N-[2-(methylamino)propyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide;dihydrochloride
CID 120830025
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
N-[[2-(difluoromethoxy)phenyl]methyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55665911
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
N-[3-(aminomethyl)pentan-3-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119569250

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide (CID 55666059) is 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cccnc2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide?
The InChIKey is TVMVUKBVVHDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-13-5-6-14(10-16(13)19)18(25)22-9-8-21-17(24)12-23(2)28(26,27)15-4-3-7-20-11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 55666059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).