2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid

C14H19FN2O5S — CID 119188500

IUPAC2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19FN2O5S/c1-8(2)6-12(14(19)20)16-13(18)9-4-5-10(15)11(7-9)17-23(3,21)22/h4-5,7-8,12,17H,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQSUANKDPVVYYDE-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.43
Rot. Bonds7

About 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid

2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 119188500) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
PubChem CID119188500
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19FN2O5S/c1-8(2)6-12(14(19)20)16-13(18)9-4-5-10(15)11(7-9)17-23(3,21)22/h4-5,7-8,12,17H,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQSUANKDPVVYYDE-UHFFFAOYSA-N
XLogP1.43
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119225437
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
(2S)-4-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119361067
4-chloro-3-(methanesulfonamido)-N-(3-methyl-1-phenylbutyl)benzamide
CID 49018159

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid (CID 119188500) is 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is QSUANKDPVVYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-8(2)6-12(14(19)20)16-13(18)9-4-5-10(15)11(7-9)17-23(3,21)22/h4-5,7-8,12,17H,6H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid?
2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).