4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide

C19H22FN3O4S — CID 9256983

IUPAC4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C19H22FN3O4S/c1-11(2)17(23-18(24)13-5-7-14(20)8-6-13)19(25)22-15-9-4-12(3)16(10-15)28(21,26)27/h4-11,17H,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t17-/m0/s1
InChIKeyXLKQHYZTTRQJGR-KRWDZBQOSA-N
MW407.47 g/mol
LogP2.17
Rot. Bonds6

About 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide

4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide (PubChem CID 9256983) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
PubChem CID9256983
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C19H22FN3O4S/c1-11(2)17(23-18(24)13-5-7-14(20)8-6-13)19(25)22-15-9-4-12(3)16(10-15)28(21,26)27/h4-11,17H,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t17-/m0/s1
InChIKeyXLKQHYZTTRQJGR-KRWDZBQOSA-N
XLogP2.17
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
N-(4-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9070427
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55862542
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
CID 55938069
2-methyl-N-(4-methyl-3-sulfamoylphenyl)butanamide
CID 51331861

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide (CID 9256983) is 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide is Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide?
The InChIKey is XLKQHYZTTRQJGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-11(2)17(23-18(24)13-5-7-14(20)8-6-13)19(25)22-15-9-4-12(3)16(10-15)28(21,26)27/h4-11,17H,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t17-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9256983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).