N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide

C28H32ClN7O2S — CID 137351958

IUPACN-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(NS(=O)(=O)c2ccccc2Cl)nnc1-c1cc(CC)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H32ClN7O2S/c1-3-17-13-19(14-20-16-31-28(33-26(17)20)32-22-11-9-21(30)10-12-22)27-18(4-2)15-25(34-35-27)36-39(37,38)24-8-6-5-7-23(24)29/h5-8,13-16,21-22H,3-4,9-12,30H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyXVDSBRYCJAZLHF-UHFFFAOYSA-N
MW566.13 g/mol
LogP5.35
Rot. Bonds8

About N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide

N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide (PubChem CID 137351958) has the molecular formula C28H32ClN7O2S and a molecular weight of 566.13 g/mol. Its IUPAC name is N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
PubChem CID137351958
Molecular FormulaC28H32ClN7O2S
Molecular Weight566.13 g/mol
Exact Mass565.20
IUPAC NameN-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(NS(=O)(=O)c2ccccc2Cl)nnc1-c1cc(CC)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H32ClN7O2S/c1-3-17-13-19(14-20-16-31-28(33-26(17)20)32-22-11-9-21(30)10-12-22)27-18(4-2)15-25(34-35-27)36-39(37,38)24-8-6-5-7-23(24)29/h5-8,13-16,21-22H,3-4,9-12,30H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyXVDSBRYCJAZLHF-UHFFFAOYSA-N
XLogP5.35
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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]-4-ethyl-3-pyridinyl]-2-chlorobenzenesulfonamide
CID 162466249
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methylpyrazin-2-yl]benzenesulfonamide
CID 138706903
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 147554341
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
CID 137351890
2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
CID 166693751
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide (CID 137351958) is N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide is CCc1cc(NS(=O)(=O)c2ccccc2Cl)nnc1-c1cc(CC)c2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide?
The InChIKey is XVDSBRYCJAZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2S/c1-3-17-13-19(14-20-16-31-28(33-26(17)20)32-22-11-9-21(30)10-12-22)27-18(4-2)15-25(34-35-27)36-39(37,38)24-8-6-5-7-23(24)29/h5-8,13-16,21-22H,3-4,9-12,30H2,1-2H3,(H,34,36)(H,31,32,33).
What are the key properties of N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide?
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide has a molecular weight of 566.13 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).