N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C29H27F3N4O2S — CID 68946711

IUPACN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C29H27F3N4O2S/c1-18-33-27-13-8-21(15-26(27)28(34-18)35-23-9-10-23)20-5-2-4-19(14-20)17-36(24-11-12-24)39(37,38)25-7-3-6-22(16-25)29(30,31)32/h2-8,13-16,23-24H,9-12,17H2,1H3,(H,33,34,35)
InChIKeyZPHXXAJUTJIATQ-UHFFFAOYSA-N
MW552.62 g/mol
LogP6.55
Rot. Bonds8

About N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68946711) has the molecular formula C29H27F3N4O2S and a molecular weight of 552.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68946711
Molecular FormulaC29H27F3N4O2S
Molecular Weight552.62 g/mol
Exact Mass552.18
IUPAC NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C29H27F3N4O2S/c1-18-33-27-13-8-21(15-26(27)28(34-18)35-23-9-10-23)20-5-2-4-19(14-20)17-36(24-11-12-24)39(37,38)25-7-3-6-22(16-25)29(30,31)32/h2-8,13-16,23-24H,9-12,17H2,1H3,(H,33,34,35)
InChIKeyZPHXXAJUTJIATQ-UHFFFAOYSA-N
XLogP6.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 68946711) is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZPHXXAJUTJIATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2S/c1-18-33-27-13-8-21(15-26(27)28(34-18)35-23-9-10-23)20-5-2-4-19(14-20)17-36(24-11-12-24)39(37,38)25-7-3-6-22(16-25)29(30,31)32/h2-8,13-16,23-24H,9-12,17H2,1H3,(H,33,34,35).
What are the key properties of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68946711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).