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

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

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Related Compounds

N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 155399414
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
CID 118916044
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
N-(2-chloro-5-quinazolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 53363435
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 70681402
6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine
CID 118916057
N-(1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl)-1,1,1-trifluoromethanesulfonamide
CID 118916095

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).