N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

C28H24ClF3N4O2S — CID 68944101

IUPACN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1
InChIInChI=1S/C28H24ClF3N4O2S/c29-25-10-4-17(18-5-11-26-24(13-18)27(34-16-33-26)35-21-6-7-21)12-19(25)15-36(22-8-9-22)39(37,38)23-3-1-2-20(14-23)28(30,31)32/h1-5,10-14,16,21-22H,6-9,15H2,(H,33,34,35)
InChIKeyAMIIMTZIWYKCHZ-UHFFFAOYSA-N
MW573.04 g/mol
LogP6.90
Rot. Bonds8

About N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68944101) has the molecular formula C28H24ClF3N4O2S and a molecular weight of 573.04 g/mol. Its IUPAC name is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68944101
Molecular FormulaC28H24ClF3N4O2S
Molecular Weight573.04 g/mol
Exact Mass572.13
IUPAC NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1
InChIInChI=1S/C28H24ClF3N4O2S/c29-25-10-4-17(18-5-11-26-24(13-18)27(34-16-33-26)35-21-6-7-21)12-19(25)15-36(22-8-9-22)39(37,38)23-3-1-2-20(14-23)28(30,31)32/h1-5,10-14,16,21-22H,6-9,15H2,(H,33,34,35)
InChIKeyAMIIMTZIWYKCHZ-UHFFFAOYSA-N
XLogP6.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.04
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 68942873
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
CID 68946162
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 57434822
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 68946711
N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide
CID 68942291
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 57434909
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 57435010
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 57434821
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide
CID 68941191
6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
CID 87630600
4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
CID 130446877
2-cyano-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]acetamide
CID 57435011

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (CID 68944101) is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1.
What is the InChIKey of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AMIIMTZIWYKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O2S/c29-25-10-4-17(18-5-11-26-24(13-18)27(34-16-33-26)35-21-6-7-21)12-19(25)15-36(22-8-9-22)39(37,38)23-3-1-2-20(14-23)28(30,31)32/h1-5,10-14,16,21-22H,6-9,15H2,(H,33,34,35).
What are the key properties of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 573.04 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68944101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).