N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

C22H27N3O4S — CID 42947085

IUPACN-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-13(2)19(14-6-8-15(9-7-14)22(3,4)5)25-30(28,29)16-10-11-18-17(12-16)20(26)24-21(27)23-18/h6-13,19,25H,1-5H3,(H2,23,24,26,27)
InChIKeyKGFZCEGSHJXRCY-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.19
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 42947085) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID42947085
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-13(2)19(14-6-8-15(9-7-14)22(3,4)5)25-30(28,29)16-10-11-18-17(12-16)20(26)24-21(27)23-18/h6-13,19,25H,1-5H3,(H2,23,24,26,27)
InChIKeyKGFZCEGSHJXRCY-UHFFFAOYSA-N
XLogP3.19
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide with MolForge

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Related Compounds

N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565667
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565668
N-(5-methylhexan-2-yl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 134034377
N-[2-(methylamino)propyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide;hydrochloride
CID 120825205
N-(2-amino-1-cyclopropylethyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 119986757
N-(2-amino-1-cyclopropylethyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide;hydrochloride
CID 119986756
N-ethyl-2,4-dioxo-N-propan-2-yl-1H-quinazoline-6-sulfonamide
CID 100669619
N-cyclopentyl-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 134034344
N-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 166302689
4-tert-butyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 42999390
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 47022484

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 42947085) is N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is CC(C)C(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is KGFZCEGSHJXRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(2)19(14-6-8-15(9-7-14)22(3,4)5)25-30(28,29)16-10-11-18-17(12-16)20(26)24-21(27)23-18/h6-13,19,25H,1-5H3,(H2,23,24,26,27).
What are the key properties of N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 42947085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).