N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C28H29ClFN5O2S — CID 142590383

IUPACN-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNCCCC1(Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CCCC1
InChIInChI=1S/C28H29ClFN5O2S/c29-22-6-1-2-7-26(22)38(36,37)35-25-11-9-20(17-23(25)30)19-8-10-24-21(16-19)18-32-27(33-24)34-28(14-5-15-31)12-3-4-13-28/h1-2,6-11,16-18,35H,3-5,12-15,31H2,(H,32,33,34)
InChIKeyDLKLBHQRQJVOAV-UHFFFAOYSA-N
MW554.09 g/mol
LogP6.35
Rot. Bonds9

About N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 142590383) has the molecular formula C28H29ClFN5O2S and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID142590383
Molecular FormulaC28H29ClFN5O2S
Molecular Weight554.09 g/mol
Exact Mass553.17
IUPAC NameN-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNCCCC1(Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CCCC1
InChIInChI=1S/C28H29ClFN5O2S/c29-22-6-1-2-7-26(22)38(36,37)35-25-11-9-20(17-23(25)30)19-8-10-24-21(16-19)18-32-27(33-24)34-28(14-5-15-31)12-3-4-13-28/h1-2,6-11,16-18,35H,3-5,12-15,31H2,(H,32,33,34)
InChIKeyDLKLBHQRQJVOAV-UHFFFAOYSA-N
XLogP6.35
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 142590383) is N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is NCCCC1(Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CCCC1.
What is the InChIKey of N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is DLKLBHQRQJVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2S/c29-22-6-1-2-7-26(22)38(36,37)35-25-11-9-20(17-23(25)30)19-8-10-24-21(16-19)18-32-27(33-24)34-28(14-5-15-31)12-3-4-13-28/h1-2,6-11,16-18,35H,3-5,12-15,31H2,(H,32,33,34).
What are the key properties of N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 554.09 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 142590383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).