N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C27H27ClFN5O2S — CID 137351502

IUPACN-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(N[C@@H]3CC[C@H](N)C3)nc12
InChIInChI=1S/C27H27ClFN5O2S/c1-2-16-11-18(12-19-15-31-27(33-26(16)19)32-21-9-8-20(30)14-21)17-7-10-24(23(29)13-17)34-37(35,36)25-6-4-3-5-22(25)28/h3-7,10-13,15,20-21,34H,2,8-9,14,30H2,1H3,(H,31,32,33)/t20-,21+/m0/s1
InChIKeyIFFFILKAIWEOGH-LEWJYISDSA-N
MW540.06 g/mol
LogP5.74
Rot. Bonds7

About N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 137351502) has the molecular formula C27H27ClFN5O2S and a molecular weight of 540.06 g/mol. Its IUPAC name is N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID137351502
Molecular FormulaC27H27ClFN5O2S
Molecular Weight540.06 g/mol
Exact Mass539.16
IUPAC NameN-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(N[C@@H]3CC[C@H](N)C3)nc12
InChIInChI=1S/C27H27ClFN5O2S/c1-2-16-11-18(12-19-15-31-27(33-26(16)19)32-21-9-8-20(30)14-21)17-7-10-24(23(29)13-17)34-37(35,36)25-6-4-3-5-22(25)28/h3-7,10-13,15,20-21,34H,2,8-9,14,30H2,1H3,(H,31,32,33)/t20-,21+/m0/s1
InChIKeyIFFFILKAIWEOGH-LEWJYISDSA-N
XLogP5.74
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351880
N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 169039469
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
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]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
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
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142488948
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 147554341

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 137351502) is N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(N[C@@H]3CC[C@H](N)C3)nc12.
What is the InChIKey of N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is IFFFILKAIWEOGH-LEWJYISDSA-N. The full InChI is InChI=1S/C27H27ClFN5O2S/c1-2-16-11-18(12-19-15-31-27(33-26(16)19)32-21-9-8-20(30)14-21)17-7-10-24(23(29)13-17)34-37(35,36)25-6-4-3-5-22(25)28/h3-7,10-13,15,20-21,34H,2,8-9,14,30H2,1H3,(H,31,32,33)/t20-,21+/m0/s1.
What are the key properties of N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 540.06 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).