2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide

C28H28ClN7O2S — CID 166693751

IUPAC2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
SMILESCCc1cc(-c2n[nH]c3c(NS(=O)(=O)c4ccccc4Cl)cccc23)cc2cnc(NC3CCCNC3)nc12
InChIInChI=1S/C28H28ClN7O2S/c1-2-17-13-18(14-19-15-31-28(33-25(17)19)32-20-7-6-12-30-16-20)26-21-8-5-10-23(27(21)35-34-26)36-39(37,38)24-11-4-3-9-22(24)29/h3-5,8-11,13-15,20,30,36H,2,6-7,12,16H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyMNOAJZYYCBLBIN-UHFFFAOYSA-N
MW562.10 g/mol
LogP5.35
Rot. Bonds7

About 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide

2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide (PubChem CID 166693751) has the molecular formula C28H28ClN7O2S and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
PubChem CID166693751
Molecular FormulaC28H28ClN7O2S
Molecular Weight562.10 g/mol
Exact Mass561.17
IUPAC Name2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
SMILESCCc1cc(-c2n[nH]c3c(NS(=O)(=O)c4ccccc4Cl)cccc23)cc2cnc(NC3CCCNC3)nc12
InChIInChI=1S/C28H28ClN7O2S/c1-2-17-13-18(14-19-15-31-28(33-25(17)19)32-20-7-6-12-30-16-20)26-21-8-5-10-23(27(21)35-34-26)36-39(37,38)24-11-4-3-9-22(24)29/h3-5,8-11,13-15,20,30,36H,2,6-7,12,16H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyMNOAJZYYCBLBIN-UHFFFAOYSA-N
XLogP5.35
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide with MolForge

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Related Compounds

2-chloro-N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]benzenesulfonamide
CID 156822816
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-4-ethyl-3-pyridinyl]-2-chlorobenzenesulfonamide
CID 162466249
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methylpyrazin-2-yl]benzenesulfonamide
CID 138706903
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
CID 137351484
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
CID 137351958
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
CID 125314258
2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 175115577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide (CID 166693751) is 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide is CCc1cc(-c2n[nH]c3c(NS(=O)(=O)c4ccccc4Cl)cccc23)cc2cnc(NC3CCCNC3)nc12.
What is the InChIKey of 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide?
The InChIKey is MNOAJZYYCBLBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2S/c1-2-17-13-18(14-19-15-31-28(33-25(17)19)32-20-7-6-12-30-16-20)26-21-8-5-10-23(27(21)35-34-26)36-39(37,38)24-11-4-3-9-22(24)29/h3-5,8-11,13-15,20,30,36H,2,6-7,12,16H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide?
2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide has a molecular weight of 562.10 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide is sourced from PubChem (CID 166693751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).