2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide

C30H33ClFN5O2S — CID 137352473

IUPAC2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClFN5O2S/c1-4-19-15-21(16-22-18-33-30(35-29(19)22)34-23-10-12-24(13-11-23)37(2)3)20-9-14-27(26(32)17-20)36-40(38,39)28-8-6-5-7-25(28)31/h5-9,14-18,23-24,36H,4,10-13H2,1-3H3,(H,33,34,35)
InChIKeyHEAMMEIYXJYQAR-UHFFFAOYSA-N
MW582.15 g/mol
LogP6.74
Rot. Bonds8

About 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide

2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide (PubChem CID 137352473) has the molecular formula C30H33ClFN5O2S and a molecular weight of 582.15 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
PubChem CID137352473
Molecular FormulaC30H33ClFN5O2S
Molecular Weight582.15 g/mol
Exact Mass581.20
IUPAC Name2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClFN5O2S/c1-4-19-15-21(16-22-18-33-30(35-29(19)22)34-23-10-12-24(13-11-23)37(2)3)20-9-14-27(26(32)17-20)36-40(38,39)28-8-6-5-7-25(28)31/h5-9,14-18,23-24,36H,4,10-13H2,1-3H3,(H,33,34,35)
InChIKeyHEAMMEIYXJYQAR-UHFFFAOYSA-N
XLogP6.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide (CID 137352473) is 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The InChIKey is HEAMMEIYXJYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2S/c1-4-19-15-21(16-22-18-33-30(35-29(19)22)34-23-10-12-24(13-11-23)37(2)3)20-9-14-27(26(32)17-20)36-40(38,39)28-8-6-5-7-25(28)31/h5-9,14-18,23-24,36H,4,10-13H2,1-3H3,(H,33,34,35).
What are the key properties of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide has a molecular weight of 582.15 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 137352473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).