4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide

C18H18ClFN6O3S — CID 71207964

IUPAC4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide
SMILESCCN(c1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1Cl)S(=O)(=O)NC
InChIInChI=1S/C18H18ClFN6O3S/c1-3-26(30(28,29)22-2)13-8-7-12(20)16(14(13)19)25-18(27)11-6-4-5-10-15(11)23-9-24-17(10)21/h4-9,22H,3H2,1-2H3,(H,25,27)(H2,21,23,24)
InChIKeyPIWXDCUJFMOZGX-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.55
Rot. Bonds6

About 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide

4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide (PubChem CID 71207964) has the molecular formula C18H18ClFN6O3S and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide
PubChem CID71207964
Molecular FormulaC18H18ClFN6O3S
Molecular Weight452.90 g/mol
Exact Mass452.08
IUPAC Name4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide
SMILESCCN(c1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1Cl)S(=O)(=O)NC
InChIInChI=1S/C18H18ClFN6O3S/c1-3-26(30(28,29)22-2)13-8-7-12(20)16(14(13)19)25-18(27)11-6-4-5-10-15(11)23-9-24-17(10)21/h4-9,22H,3H2,1-2H3,(H,25,27)(H2,21,23,24)
InChIKeyPIWXDCUJFMOZGX-UHFFFAOYSA-N
XLogP2.55
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide (CID 71207964) is 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide is CCN(c1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1Cl)S(=O)(=O)NC.
What is the InChIKey of 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide?
The InChIKey is PIWXDCUJFMOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3S/c1-3-26(30(28,29)22-2)13-8-7-12(20)16(14(13)19)25-18(27)11-6-4-5-10-15(11)23-9-24-17(10)21/h4-9,22H,3H2,1-2H3,(H,25,27)(H2,21,23,24).
What are the key properties of 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide?
4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 71207964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).