N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide

C28H26Cl2F3N5O4S2 — CID 118916167

IUPACN-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H26Cl2F3N5O4S2/c1-43(39,40)37-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-38(15-13-22)44(41,42)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37)
InChIKeyVWCUPYLJQYNCJN-UHFFFAOYSA-N
MW688.58 g/mol
LogP6.21
Rot. Bonds8

About N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide

N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide (PubChem CID 118916167) has the molecular formula C28H26Cl2F3N5O4S2 and a molecular weight of 688.58 g/mol. Its IUPAC name is N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide
PubChem CID118916167
Molecular FormulaC28H26Cl2F3N5O4S2
Molecular Weight688.58 g/mol
Exact Mass687.08
IUPAC NameN-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H26Cl2F3N5O4S2/c1-43(39,40)37-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-38(15-13-22)44(41,42)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37)
InChIKeyVWCUPYLJQYNCJN-UHFFFAOYSA-N
XLogP6.21
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide (CID 118916167) is N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide?
The InChIKey is VWCUPYLJQYNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N5O4S2/c1-43(39,40)37-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-38(15-13-22)44(41,42)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37).
What are the key properties of N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide?
N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide has a molecular weight of 688.58 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-2-yl]methanesulfonamide is sourced from PubChem (CID 118916167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).