N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide

C12H17F3N4O2S — CID 50955375

IUPACN-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)17-7-6-16-11-18-9-5-3-2-4-8(9)10(19-11)12(13,14)15/h17H,2-7H2,1H3,(H,16,18,19)
InChIKeyGZODOCITTNAPML-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.34
Rot. Bonds5

About N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide

N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 50955375) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID50955375
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC NameN-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)17-7-6-16-11-18-9-5-3-2-4-8(9)10(19-11)12(13,14)15/h17H,2-7H2,1H3,(H,16,18,19)
InChIKeyGZODOCITTNAPML-UHFFFAOYSA-N
XLogP1.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide (CID 50955375) is N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is GZODOCITTNAPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-22(20,21)17-7-6-16-11-18-9-5-3-2-4-8(9)10(19-11)12(13,14)15/h17H,2-7H2,1H3,(H,16,18,19).
What are the key properties of N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 338.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 50955375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).