[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid

C23H19FN4O5S — CID 118386337

IUPAC[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid
SMILESNc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1NC(=O)CNC(=O)O
InChIInChI=1S/C23H19FN4O5S/c24-15-7-8-17-18(13-28(21(17)11-15)34(32,33)16-4-2-1-3-5-16)14-6-9-19(25)20(10-14)27-22(29)12-26-23(30)31/h1-11,13,26H,12,25H2,(H,27,29)(H,30,31)
InChIKeyBBZCQJFZDAQLBF-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.47
Rot. Bonds6

About [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid

[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid (PubChem CID 118386337) has the molecular formula C23H19FN4O5S and a molecular weight of 482.49 g/mol. Its IUPAC name is [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid
PubChem CID118386337
Molecular FormulaC23H19FN4O5S
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid
SMILESNc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1NC(=O)CNC(=O)O
InChIInChI=1S/C23H19FN4O5S/c24-15-7-8-17-18(13-28(21(17)11-15)34(32,33)16-4-2-1-3-5-16)14-6-9-19(25)20(10-14)27-22(29)12-26-23(30)31/h1-11,13,26H,12,25H2,(H,27,29)(H,30,31)
InChIKeyBBZCQJFZDAQLBF-UHFFFAOYSA-N
XLogP3.47
TPSA143.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid (CID 118386337) is [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid is Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1NC(=O)CNC(=O)O.
What is the InChIKey of [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid?
The InChIKey is BBZCQJFZDAQLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5S/c24-15-7-8-17-18(13-28(21(17)11-15)34(32,33)16-4-2-1-3-5-16)14-6-9-19(25)20(10-14)27-22(29)12-26-23(30)31/h1-11,13,26H,12,25H2,(H,27,29)(H,30,31).
What are the key properties of [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid?
[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid has a molecular weight of 482.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 118386337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).