N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C25H23ClFN5O2S — CID 137351880

IUPACN-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESN[C@@H]1CC[C@@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)C1
InChIInChI=1S/C25H23ClFN5O2S/c26-20-3-1-2-4-24(20)35(33,34)32-23-10-6-16(12-21(23)27)15-5-9-22-17(11-15)14-29-25(31-22)30-19-8-7-18(28)13-19/h1-6,9-12,14,18-19,32H,7-8,13,28H2,(H,29,30,31)/t18-,19-/m1/s1
InChIKeyOHETXZYVQHKYEZ-RTBURBONSA-N
MW512.01 g/mol
LogP5.18
Rot. Bonds6

About N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 137351880) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID137351880
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC NameN-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESN[C@@H]1CC[C@@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)C1
InChIInChI=1S/C25H23ClFN5O2S/c26-20-3-1-2-4-24(20)35(33,34)32-23-10-6-16(12-21(23)27)15-5-9-22-17(11-15)14-29-25(31-22)30-19-8-7-18(28)13-19/h1-6,9-12,14,18-19,32H,7-8,13,28H2,(H,29,30,31)/t18-,19-/m1/s1
InChIKeyOHETXZYVQHKYEZ-RTBURBONSA-N
XLogP5.18
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 137351880) is N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is N[C@@H]1CC[C@@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)C1.
What is the InChIKey of N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is OHETXZYVQHKYEZ-RTBURBONSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c26-20-3-1-2-4-24(20)35(33,34)32-23-10-6-16(12-21(23)27)15-5-9-22-17(11-15)14-29-25(31-22)30-19-8-7-18(28)13-19/h1-6,9-12,14,18-19,32H,7-8,13,28H2,(H,29,30,31)/t18-,19-/m1/s1.
What are the key properties of N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 512.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).