N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide

C27H32FN3O3S — CID 167342971

IUPACN-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ncn(C(C)C)c(=O)c2C1Cc1cccc(-c2cccc(C)c2F)c1
InChIInChI=1S/C27H32FN3O3S/c1-5-35(33,34)30-23-12-13-24-25(27(32)31(16-29-24)17(2)3)22(23)15-19-9-7-10-20(14-19)21-11-6-8-18(4)26(21)28/h6-11,14,16-17,22-23,30H,5,12-13,15H2,1-4H3
InChIKeyMVACQPKFBRJRAN-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.52
Rot. Bonds7

About N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide

N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide (PubChem CID 167342971) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
PubChem CID167342971
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ncn(C(C)C)c(=O)c2C1Cc1cccc(-c2cccc(C)c2F)c1
InChIInChI=1S/C27H32FN3O3S/c1-5-35(33,34)30-23-12-13-24-25(27(32)31(16-29-24)17(2)3)22(23)15-19-9-7-10-20(14-19)21-11-6-8-18(4)26(21)28/h6-11,14,16-17,22-23,30H,5,12-13,15H2,1-4H3
InChIKeyMVACQPKFBRJRAN-UHFFFAOYSA-N
XLogP4.52
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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
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-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343012
N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 167343018
N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798651
N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798626
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The IUPAC name of 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) is N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCc2ncn(C(C)C)c(=O)c2C1Cc1cccc(-c2cccc(C)c2F)c1.
What is the InChIKey of N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The InChIKey is MVACQPKFBRJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-5-35(33,34)30-23-12-13-24-25(27(32)31(16-29-24)17(2)3)22(23)15-19-9-7-10-20(14-19)21-11-6-8-18(4)26(21)28/h6-11,14,16-17,22-23,30H,5,12-13,15H2,1-4H3.
What are the key properties of N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide has a molecular weight of 497.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide is sourced from PubChem (CID 167342971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).