[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite

C28H29ClFN5O3S — CID 71213390

IUPAC[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
SMILESO=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1ccc(OF)cc1
InChIInChI=1S/C28H29ClFN5O3S/c29-21-9-11-22(12-10-21)33-27-25-3-1-2-4-26(25)34-28(35-27)31-17-19-5-7-20(8-6-19)18-32-39(36,37)24-15-13-23(38-30)14-16-24/h1-4,9-16,19-20,32H,5-8,17-18H2,(H2,31,33,34,35)
InChIKeyNTBMWKPBFKBPEX-UHFFFAOYSA-N
MW570.09 g/mol
LogP6.49
Rot. Bonds10

About [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite

[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite (PubChem CID 71213390) has the molecular formula C28H29ClFN5O3S and a molecular weight of 570.09 g/mol. Its IUPAC name is [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
PubChem CID71213390
Molecular FormulaC28H29ClFN5O3S
Molecular Weight570.09 g/mol
Exact Mass569.17
IUPAC Name[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
SMILESO=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1ccc(OF)cc1
InChIInChI=1S/C28H29ClFN5O3S/c29-21-9-11-22(12-10-21)33-27-25-3-1-2-4-26(25)34-28(35-27)31-17-19-5-7-20(8-6-19)18-32-39(36,37)24-15-13-23(38-30)14-16-24/h1-4,9-16,19-20,32H,5-8,17-18H2,(H2,31,33,34,35)
InChIKeyNTBMWKPBFKBPEX-UHFFFAOYSA-N
XLogP6.49
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite?
The IUPAC name of [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite (CID 71213390) is [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite.
What is the SMILES notation for [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite?
The canonical SMILES for [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite is O=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1ccc(OF)cc1.
What is the InChIKey of [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite?
The InChIKey is NTBMWKPBFKBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3S/c29-21-9-11-22(12-10-21)33-27-25-3-1-2-4-26(25)34-28(35-27)31-17-19-5-7-20(8-6-19)18-32-39(36,37)24-15-13-23(38-30)14-16-24/h1-4,9-16,19-20,32H,5-8,17-18H2,(H2,31,33,34,35).
What are the key properties of [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite?
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite has a molecular weight of 570.09 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite is sourced from PubChem (CID 71213390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).