4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

C28H25FN4O5S2 — CID 1394595

IUPAC4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(F)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25FN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1
InChIKeyMLNMTRJNYHYVMF-HXUWFJFHSA-N
MW580.66 g/mol
LogP4.84
Rot. Bonds7

About 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 1394595) has the molecular formula C28H25FN4O5S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
PubChem CID1394595
Molecular FormulaC28H25FN4O5S2
Molecular Weight580.66 g/mol
Exact Mass580.13
IUPAC Name4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(F)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25FN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1
InChIKeyMLNMTRJNYHYVMF-HXUWFJFHSA-N
XLogP4.84
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide with MolForge

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Related Compounds

1-butyl-3-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1886648
N-[1-Butyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1930124
N-[1-Allyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1942142
3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
CID 6623051
1-(Oxolan-2-ylmethyl)-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 663725
1-Methyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 665185
3-Benzenesulfonyl-1-(2-morpholin-4-yl-ethyl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine
CID 987457
1-Phenyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine
CID 1854612
3-(3,4-dimethylbenzenesulfonyl)-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 2997549
3-(4-Methylphenyl)sulfonyl-1-(3-oxolanylmethyl)-2-pyrrolo[3,2-b]quinoxalinamine
CID 2999958
N-(3-Benzenesulfonyl-1-butyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-4-methyl-benzenesulfonamide
CID 3787408
1-((Tetrahydrofuran-2-yl)methyl)-3-tosyl-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 4434150

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (CID 1394595) is 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(F)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is MLNMTRJNYHYVMF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25FN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1.
What are the key properties of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 580.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 1394595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).