4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

C11H14FN3O5S — CID 61202622

IUPAC4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H14FN3O5S/c1-21(19,20)14-5-4-13-11(18)15-9-6-7(12)2-3-8(9)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyRDTNSQGWXJWWTP-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.19
Rot. Bonds6

About 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (PubChem CID 61202622) has the molecular formula C11H14FN3O5S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
PubChem CID61202622
Molecular FormulaC11H14FN3O5S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H14FN3O5S/c1-21(19,20)14-5-4-13-11(18)15-9-6-7(12)2-3-8(9)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyRDTNSQGWXJWWTP-UHFFFAOYSA-N
XLogP0.19
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
4-fluoro-2-[(5-fluoro-2-methylbenzoyl)amino]benzoic acid
CID 62033554
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (CID 61202622) is 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is CS(=O)(=O)NCCNC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The InChIKey is RDTNSQGWXJWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O5S/c1-21(19,20)14-5-4-13-11(18)15-9-6-7(12)2-3-8(9)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid has a molecular weight of 319.31 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61202622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).