4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H21N5O4S — CID 66763053

IUPAC4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C24H21N5O4S/c1-34(32,33)18-10-8-16(9-11-18)24(31)29-17-5-2-4-15(12-17)13-26-23-20-7-3-6-19(22(25)30)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,30)(H,29,31)(H,26,27,28)
InChIKeyOIDHYGPWCABWGM-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.00
Rot. Bonds7

About 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763053) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763053
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C24H21N5O4S/c1-34(32,33)18-10-8-16(9-11-18)24(31)29-17-5-2-4-15(12-17)13-26-23-20-7-3-6-19(22(25)30)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,30)(H,29,31)(H,26,27,28)
InChIKeyOIDHYGPWCABWGM-UHFFFAOYSA-N
XLogP3.00
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763053) is 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is OIDHYGPWCABWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-34(32,33)18-10-8-16(9-11-18)24(31)29-17-5-2-4-15(12-17)13-26-23-20-7-3-6-19(22(25)30)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,30)(H,29,31)(H,26,27,28).
What are the key properties of 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).