N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide

C26H27ClN4O4S — CID 24810654

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide
SMILESCCCc1c(OC)c(NS(=O)(=O)c2ccccc2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C26H27ClN4O4S/c1-4-8-19-24-20(14-22(25(19)35-3)31-36(32,33)18-9-6-5-7-10-18)26(30-16-29-24)28-15-17-11-12-23(34-2)21(27)13-17/h5-7,9-14,16,31H,4,8,15H2,1-3H3,(H,28,29,30)
InChIKeyZRWHYSBNZUEYGJ-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.67
Rot. Bonds10

About N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide (PubChem CID 24810654) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide
PubChem CID24810654
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide
SMILESCCCc1c(OC)c(NS(=O)(=O)c2ccccc2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C26H27ClN4O4S/c1-4-8-19-24-20(14-22(25(19)35-3)31-36(32,33)18-9-6-5-7-10-18)26(30-16-29-24)28-15-17-11-12-23(34-2)21(27)13-17/h5-7,9-14,16,31H,4,8,15H2,1-3H3,(H,28,29,30)
InChIKeyZRWHYSBNZUEYGJ-UHFFFAOYSA-N
XLogP5.67
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide (CID 24810654) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide is CCCc1c(OC)c(NS(=O)(=O)c2ccccc2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide?
The InChIKey is ZRWHYSBNZUEYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-4-8-19-24-20(14-22(25(19)35-3)31-36(32,33)18-9-6-5-7-10-18)26(30-16-29-24)28-15-17-11-12-23(34-2)21(27)13-17/h5-7,9-14,16,31H,4,8,15H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 24810654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).