N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide

C23H26F2N4O4S — CID 56640244

IUPACN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1cc(F)ccc1NS(=O)(=O)c1cc(F)c2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C23H26F2N4O4S/c1-13(8-14-4-2-3-5-14)26-12-15-9-16(24)6-7-20(15)29-34(32,33)17-10-18-21(19(25)11-17)27-23(31)28-22(18)30/h6-7,9-11,13-14,26,29H,2-5,8,12H2,1H3,(H2,27,28,30,31)/t13-/m0/s1
InChIKeyIKQSTLKUBRAWHF-ZDUSSCGKSA-N
MW492.55 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide

N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 56640244) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID56640244
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1cc(F)ccc1NS(=O)(=O)c1cc(F)c2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C23H26F2N4O4S/c1-13(8-14-4-2-3-5-14)26-12-15-9-16(24)6-7-20(15)29-34(32,33)17-10-18-21(19(25)11-17)27-23(31)28-22(18)30/h6-7,9-11,13-14,26,29H,2-5,8,12H2,1H3,(H2,27,28,30,31)/t13-/m0/s1
InChIKeyIKQSTLKUBRAWHF-ZDUSSCGKSA-N
XLogP3.35
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 56640244) is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide is C[C@@H](CC1CCCC1)NCc1cc(F)ccc1NS(=O)(=O)c1cc(F)c2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is IKQSTLKUBRAWHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-13(8-14-4-2-3-5-14)26-12-15-9-16(24)6-7-20(15)29-34(32,33)17-10-18-21(19(25)11-17)27-23(31)28-22(18)30/h6-7,9-11,13-14,26,29H,2-5,8,12H2,1H3,(H2,27,28,30,31)/t13-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide?
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 492.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]-4-fluorophenyl]-8-fluoro-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 56640244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).