2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid

C14H19FN2O5S — CID 119955015

IUPAC2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C14H19FN2O5S/c1-4-9(2)17(8-13(18)19)14(20)10-5-6-11(15)12(7-10)16-23(3,21)22/h5-7,9,16H,4,8H2,1-3H3,(H,18,19)
InChIKeyGDNPNPAPSSBCHB-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.52
Rot. Bonds7

About 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid

2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid (PubChem CID 119955015) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid
PubChem CID119955015
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C14H19FN2O5S/c1-4-9(2)17(8-13(18)19)14(20)10-5-6-11(15)12(7-10)16-23(3,21)22/h5-7,9,16H,4,8H2,1-3H3,(H,18,19)
InChIKeyGDNPNPAPSSBCHB-UHFFFAOYSA-N
XLogP1.52
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-[3-(methanesulfonamido)-4-methylbenzoyl]amino]acetic acid
CID 119955065
N-(1-aminopropan-2-yl)-4-fluoro-3-(methanesulfonamido)-N-methylbenzamide
CID 119582618
N-(1-aminopropan-2-yl)-4-fluoro-3-(methanesulfonamido)-N-methylbenzamide;hydrochloride
CID 119582617
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119954717
2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
CID 119188500
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 129414757

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid (CID 119955015) is 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(F)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid?
The InChIKey is GDNPNPAPSSBCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-4-9(2)17(8-13(18)19)14(20)10-5-6-11(15)12(7-10)16-23(3,21)22/h5-7,9,16H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid?
2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid is sourced from PubChem (CID 119955015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).