2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide

C28H28ClF2N5O2S — CID 176863729

IUPAC2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide
SMILESCN(C)C1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)ccc3n2)CC1
InChIInChI=1S/C28H28ClF2N5O2S/c1-36(2)20-10-8-19(9-11-20)33-28-32-16-18-15-17(7-13-23(18)34-28)26-22(30)12-14-24(27(26)31)35-39(37,38)25-6-4-3-5-21(25)29/h3-7,12-16,19-20,35H,8-11H2,1-2H3,(H,32,33,34)
InChIKeyOZCCTOCIIAELBU-UHFFFAOYSA-N
MW572.08 g/mol
LogP6.31
Rot. Bonds7

About 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide

2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 176863729) has the molecular formula C28H28ClF2N5O2S and a molecular weight of 572.08 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide
PubChem CID176863729
Molecular FormulaC28H28ClF2N5O2S
Molecular Weight572.08 g/mol
Exact Mass571.16
IUPAC Name2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide
SMILESCN(C)C1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)ccc3n2)CC1
InChIInChI=1S/C28H28ClF2N5O2S/c1-36(2)20-10-8-19(9-11-20)33-28-32-16-18-15-17(7-13-23(18)34-28)26-22(30)12-14-24(27(26)31)35-39(37,38)25-6-4-3-5-21(25)29/h3-7,12-16,19-20,35H,8-11H2,1-2H3,(H,32,33,34)
InChIKeyOZCCTOCIIAELBU-UHFFFAOYSA-N
XLogP6.31
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide (CID 176863729) is 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide is CN(C)C1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)ccc3n2)CC1.
What is the InChIKey of 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is OZCCTOCIIAELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O2S/c1-36(2)20-10-8-19(9-11-20)33-28-32-16-18-15-17(7-13-23(18)34-28)26-22(30)12-14-24(27(26)31)35-39(37,38)25-6-4-3-5-21(25)29/h3-7,12-16,19-20,35H,8-11H2,1-2H3,(H,32,33,34).
What are the key properties of 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide?
2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 572.08 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 176863729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).