N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide

C26H27N3O3S — CID 58039160

IUPACN-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide
SMILESCC1=CC=C(c2nc(C(C)(C)C)nc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)C(=O)C1
InChIInChI=1S/C26H27N3O3S/c1-16-6-12-21(23(30)14-16)24-20-13-9-18(15-22(20)27-25(28-24)26(2,3)4)17-7-10-19(11-8-17)29-33(5,31)32/h6-13,15,29H,14H2,1-5H3
InChIKeyYYUBBBWXZTVNQT-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.27
Rot. Bonds4

About N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide

N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide (PubChem CID 58039160) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide
PubChem CID58039160
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide
SMILESCC1=CC=C(c2nc(C(C)(C)C)nc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)C(=O)C1
InChIInChI=1S/C26H27N3O3S/c1-16-6-12-21(23(30)14-16)24-20-13-9-18(15-22(20)27-25(28-24)26(2,3)4)17-7-10-19(11-8-17)29-33(5,31)32/h6-13,15,29H,14H2,1-5H3
InChIKeyYYUBBBWXZTVNQT-UHFFFAOYSA-N
XLogP5.27
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide
CID 67127406
N-[4-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]methanesulfonamide
CID 90124221
N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 58194937
N-[4-(3H-benzimidazol-5-yl)phenyl]methanesulfonamide
CID 39819464
N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
CID 58536779
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517
N-[3-[5-[4-(methanesulfonamido)phenyl]-3-pyridinyl]phenyl]acetamide
CID 155560591
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
N-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 11232768
[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid
CID 90349193
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 10204836
N-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 162646023

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide (CID 58039160) is N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide is CC1=CC=C(c2nc(C(C)(C)C)nc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)C(=O)C1.
What is the InChIKey of N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide?
The InChIKey is YYUBBBWXZTVNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16-6-12-21(23(30)14-16)24-20-13-9-18(15-22(20)27-25(28-24)26(2,3)4)17-7-10-19(11-8-17)29-33(5,31)32/h6-13,15,29H,14H2,1-5H3.
What are the key properties of N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide?
N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide has a molecular weight of 461.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58039160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).