N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

C26H29F2N3O3S — CID 162345981

IUPACN-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCc1cc(F)c(F)c(-c2cccc(C[C@@H]3c4c(ncn(C(C)C)c4=O)CC[C@@H]3NS(C)(=O)=O)c2)c1
InChIInChI=1S/C26H29F2N3O3S/c1-15(2)31-14-29-23-9-8-22(30-35(4,33)34)20(24(23)26(31)32)13-17-6-5-7-18(12-17)19-10-16(3)11-21(27)25(19)28/h5-7,10-12,14-15,20,22,30H,8-9,13H2,1-4H3/t20-,22-/m0/s1
InChIKeyPTKDGTXLJDAQDY-UNMCSNQZSA-N
MW501.60 g/mol
LogP4.27
Rot. Bonds6

About N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 162345981) has the molecular formula C26H29F2N3O3S and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID162345981
Molecular FormulaC26H29F2N3O3S
Molecular Weight501.60 g/mol
Exact Mass501.19
IUPAC NameN-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCc1cc(F)c(F)c(-c2cccc(C[C@@H]3c4c(ncn(C(C)C)c4=O)CC[C@@H]3NS(C)(=O)=O)c2)c1
InChIInChI=1S/C26H29F2N3O3S/c1-15(2)31-14-29-23-9-8-22(30-35(4,33)34)20(24(23)26(31)32)13-17-6-5-7-18(12-17)19-10-16(3)11-21(27)25(19)28/h5-7,10-12,14-15,20,22,30H,8-9,13H2,1-4H3/t20-,22-/m0/s1
InChIKeyPTKDGTXLJDAQDY-UNMCSNQZSA-N
XLogP4.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 162345981) is N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is Cc1cc(F)c(F)c(-c2cccc(C[C@@H]3c4c(ncn(C(C)C)c4=O)CC[C@@H]3NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is PTKDGTXLJDAQDY-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29F2N3O3S/c1-15(2)31-14-29-23-9-8-22(30-35(4,33)34)20(24(23)26(31)32)13-17-6-5-7-18(12-17)19-10-16(3)11-21(27)25(19)28/h5-7,10-12,14-15,20,22,30H,8-9,13H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 501.60 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 162345981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).