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

C26H30FN3O3S — CID 162345967

IUPACN-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCc2ncn(C(C)C)c(=O)c2[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C26H30FN3O3S/c1-4-34(32,33)29-23-11-12-24-25(26(31)30(16-28-24)17(2)3)22(23)14-18-7-5-8-19(13-18)20-9-6-10-21(27)15-20/h5-10,13,15-17,22-23,29H,4,11-12,14H2,1-3H3/t22-,23-/m0/s1
InChIKeyPTMLYCILWWFPSW-GOTSBHOMSA-N
MW483.61 g/mol
LogP4.21
Rot. Bonds7

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

N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide (PubChem CID 162345967) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
PubChem CID162345967
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC NameN-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCc2ncn(C(C)C)c(=O)c2[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C26H30FN3O3S/c1-4-34(32,33)29-23-11-12-24-25(26(31)30(16-28-24)17(2)3)22(23)14-18-7-5-8-19(13-18)20-9-6-10-21(27)15-20/h5-10,13,15-17,22-23,29H,4,11-12,14H2,1-3H3/t22-,23-/m0/s1
InChIKeyPTMLYCILWWFPSW-GOTSBHOMSA-N
XLogP4.21
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.21
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-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The IUPAC name of N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide (CID 162345967) is N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The canonical SMILES for N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCc2ncn(C(C)C)c(=O)c2[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The InChIKey is PTMLYCILWWFPSW-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-4-34(32,33)29-23-11-12-24-25(26(31)30(16-28-24)17(2)3)22(23)14-18-7-5-8-19(13-18)20-9-6-10-21(27)15-20/h5-10,13,15-17,22-23,29H,4,11-12,14H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
N-[(5R,6S)-5-[[3-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide has a molecular weight of 483.61 g/mol, XLogP of 4.21, 7 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-(3-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide is sourced from PubChem (CID 162345967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).