N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

C26H24ClF2N5O2S — CID 137351397

IUPACN-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)cc4F)ccc3n2)CC1
InChIInChI=1S/C26H24ClF2N5O2S/c27-20-3-1-2-4-25(20)37(35,36)34-24-13-21(28)19(12-22(24)29)15-5-10-23-16(11-15)14-31-26(33-23)32-18-8-6-17(30)7-9-18/h1-5,10-14,17-18,34H,6-9,30H2,(H,31,32,33)
InChIKeyMVOYWCDWKCTOIN-UHFFFAOYSA-N
MW544.03 g/mol
LogP5.71
Rot. Bonds6

About N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 137351397) has the molecular formula C26H24ClF2N5O2S and a molecular weight of 544.03 g/mol. Its IUPAC name is N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID137351397
Molecular FormulaC26H24ClF2N5O2S
Molecular Weight544.03 g/mol
Exact Mass543.13
IUPAC NameN-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)cc4F)ccc3n2)CC1
InChIInChI=1S/C26H24ClF2N5O2S/c27-20-3-1-2-4-25(20)37(35,36)34-24-13-21(28)19(12-22(24)29)15-5-10-23-16(11-15)14-31-26(33-23)32-18-8-6-17(30)7-9-18/h1-5,10-14,17-18,34H,6-9,30H2,(H,31,32,33)
InChIKeyMVOYWCDWKCTOIN-UHFFFAOYSA-N
XLogP5.71
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (CID 137351397) is N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is NC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)cc4F)ccc3n2)CC1.
What is the InChIKey of N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is MVOYWCDWKCTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2S/c27-20-3-1-2-4-25(20)37(35,36)34-24-13-21(28)19(12-22(24)29)15-5-10-23-16(11-15)14-31-26(33-23)32-18-8-6-17(30)7-9-18/h1-5,10-14,17-18,34H,6-9,30H2,(H,31,32,33).
What are the key properties of N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 544.03 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).