N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide

C16H13Cl3N4O2S — CID 45380169

IUPACN-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide
SMILESO=S(=O)(CCNc1nc(Cl)nc2cc(Cl)c(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C16H13Cl3N4O2S/c17-12-8-11-14(9-13(12)18)21-16(19)22-15(11)20-6-7-26(24,25)23-10-4-2-1-3-5-10/h1-5,8-9,23H,6-7H2,(H,20,21,22)
InChIKeyIYPMTBUSDLROAE-UHFFFAOYSA-N
MW431.73 g/mol
LogP4.44
Rot. Bonds6

About N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide

N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide (PubChem CID 45380169) has the molecular formula C16H13Cl3N4O2S and a molecular weight of 431.73 g/mol. Its IUPAC name is N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide
PubChem CID45380169
Molecular FormulaC16H13Cl3N4O2S
Molecular Weight431.73 g/mol
Exact Mass429.98
IUPAC NameN-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide
SMILESO=S(=O)(CCNc1nc(Cl)nc2cc(Cl)c(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C16H13Cl3N4O2S/c17-12-8-11-14(9-13(12)18)21-16(19)22-15(11)20-6-7-26(24,25)23-10-4-2-1-3-5-10/h1-5,8-9,23H,6-7H2,(H,20,21,22)
InChIKeyIYPMTBUSDLROAE-UHFFFAOYSA-N
XLogP4.44
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide?
The IUPAC name of N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide (CID 45380169) is N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide.
What is the SMILES notation for N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide?
The canonical SMILES for N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide is O=S(=O)(CCNc1nc(Cl)nc2cc(Cl)c(Cl)cc12)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide?
The InChIKey is IYPMTBUSDLROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O2S/c17-12-8-11-14(9-13(12)18)21-16(19)22-15(11)20-6-7-26(24,25)23-10-4-2-1-3-5-10/h1-5,8-9,23H,6-7H2,(H,20,21,22).
What are the key properties of N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide?
N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide has a molecular weight of 431.73 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(2,6,7-trichloroquinazolin-4-yl)amino]ethanesulfonamide is sourced from PubChem (CID 45380169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).