N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

C25H29N3O4S — CID 167343012

IUPACN-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)C(Cc1ccccc1Oc1ccccc1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O4S/c1-17(2)28-16-26-22-14-13-21(27-33(3,30)31)20(24(22)25(28)29)15-18-9-7-8-12-23(18)32-19-10-5-4-6-11-19/h4-12,16-17,20-21,27H,13-15H2,1-3H3
InChIKeyZOENYRFPOYROHD-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.81
Rot. Bonds7

About N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 167343012) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID167343012
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)C(Cc1ccccc1Oc1ccccc1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O4S/c1-17(2)28-16-26-22-14-13-21(27-33(3,30)31)20(24(22)25(28)29)15-18-9-7-8-12-23(18)32-19-10-5-4-6-11-19/h4-12,16-17,20-21,27H,13-15H2,1-3H3
InChIKeyZOENYRFPOYROHD-UHFFFAOYSA-N
XLogP3.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343076
1-fluoro-N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 151937859
1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 162346096
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 162346046
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
N-[(1-cyclopropylimidazol-4-yl)methyl]-1-(2-phenoxyphenyl)methanamine
CID 167778274
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
11-[(2-phenoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630135
N-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 70726913

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 167343012) is N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is CC(C)n1cnc2c(c1=O)C(Cc1ccccc1Oc1ccccc1)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is ZOENYRFPOYROHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17(2)28-16-26-22-14-13-21(27-33(3,30)31)20(24(22)25(28)29)15-18-9-7-8-12-23(18)32-19-10-5-4-6-11-19/h4-12,16-17,20-21,27H,13-15H2,1-3H3.
What are the key properties of N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 167343012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).