4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide

C46H39F7N12O4S2 — CID 158297291

IUPAC4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(F)nc4)c3n2)cc1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1
InChIInChI=1S/C26H26F3N7O2S.C20H13F4N5O2S/c27-26(28,29)19-13-18-16-33-25(34-20-4-6-21(7-5-20)39(30,37)38)35-24(18)22(14-19)17-3-8-23(32-15-17)31-9-12-36-10-1-2-11-36;21-17-6-1-11(9-26-17)16-8-13(20(22,23)24)7-12-10-27-19(29-18(12)16)28-14-2-4-15(5-3-14)32(25,30)31/h3-8,13-16H,1-2,9-12H2,(H,31,32)(H2,30,37,38)(H,33,34,35);1-10H,(H2,25,30,31)(H,27,28,29)
InChIKeyGMBLOGOSZBSQMO-UHFFFAOYSA-N
MW1021.02 g/mol
LogP8.85
Rot. Bonds12

About 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 158297291) has the molecular formula C46H39F7N12O4S2 and a molecular weight of 1021.02 g/mol. Its IUPAC name is 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID158297291
Molecular FormulaC46H39F7N12O4S2
Molecular Weight1021.02 g/mol
Exact Mass1020.25
IUPAC Name4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(F)nc4)c3n2)cc1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1
InChIInChI=1S/C26H26F3N7O2S.C20H13F4N5O2S/c27-26(28,29)19-13-18-16-33-25(34-20-4-6-21(7-5-20)39(30,37)38)35-24(18)22(14-19)17-3-8-23(32-15-17)31-9-12-36-10-1-2-11-36;21-17-6-1-11(9-26-17)16-8-13(20(22,23)24)7-12-10-27-19(29-18(12)16)28-14-2-4-15(5-3-14)32(25,30)31/h3-8,13-16H,1-2,9-12H2,(H,31,32)(H2,30,37,38)(H,33,34,35);1-10H,(H2,25,30,31)(H,27,28,29)
InChIKeyGMBLOGOSZBSQMO-UHFFFAOYSA-N
XLogP8.85
TPSA236.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.02
LogP ≤ 58.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469046
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117
1-(3,4-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469118
4-Piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469183
4-Piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469184
2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 134148055

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide (CID 158297291) is 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(F)nc4)c3n2)cc1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1.
What is the InChIKey of 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is GMBLOGOSZBSQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S.C20H13F4N5O2S/c27-26(28,29)19-13-18-16-33-25(34-20-4-6-21(7-5-20)39(30,37)38)35-24(18)22(14-19)17-3-8-23(32-15-17)31-9-12-36-10-1-2-11-36;21-17-6-1-11(9-26-17)16-8-13(20(22,23)24)7-12-10-27-19(29-18(12)16)28-14-2-4-15(5-3-14)32(25,30)31/h3-8,13-16H,1-2,9-12H2,(H,31,32)(H2,30,37,38)(H,33,34,35);1-10H,(H2,25,30,31)(H,27,28,29).
What are the key properties of 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 1021.02 g/mol, XLogP of 8.85, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide;4-[[8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158297291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).