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

C26H29F2N3O3S — CID 162345983

IUPACN-[(5R,6S)-5-[[3-(2,5-difluorophenyl)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(-c2cc(F)ccc2F)c1
InChIInChI=1S/C26H29F2N3O3S/c1-4-35(33,34)30-23-10-11-24-25(26(32)31(15-29-24)16(2)3)21(23)13-17-6-5-7-18(12-17)20-14-19(27)8-9-22(20)28/h5-9,12,14-16,21,23,30H,4,10-11,13H2,1-3H3/t21-,23-/m0/s1
InChIKeyJIIHCQFCIJMGIZ-GMAHTHKFSA-N
MW501.60 g/mol
LogP4.35
Rot. Bonds7

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

N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide (PubChem CID 162345983) has the molecular formula C26H29F2N3O3S and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
PubChem CID162345983
Molecular FormulaC26H29F2N3O3S
Molecular Weight501.60 g/mol
Exact Mass501.19
IUPAC NameN-[(5R,6S)-5-[[3-(2,5-difluorophenyl)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(-c2cc(F)ccc2F)c1
InChIInChI=1S/C26H29F2N3O3S/c1-4-35(33,34)30-23-10-11-24-25(26(32)31(15-29-24)16(2)3)21(23)13-17-6-5-7-18(12-17)20-14-19(27)8-9-22(20)28/h5-9,12,14-16,21,23,30H,4,10-11,13H2,1-3H3/t21-,23-/m0/s1
InChIKeyJIIHCQFCIJMGIZ-GMAHTHKFSA-N
XLogP4.35
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[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
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-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343012
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
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-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
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
5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798656
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)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-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide (CID 162345983) is N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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(-c2cc(F)ccc2F)c1.
What is the InChIKey of N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
The InChIKey is JIIHCQFCIJMGIZ-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H29F2N3O3S/c1-4-35(33,34)30-23-10-11-24-25(26(32)31(15-29-24)16(2)3)21(23)13-17-6-5-7-18(12-17)20-14-19(27)8-9-22(20)28/h5-9,12,14-16,21,23,30H,4,10-11,13H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide?
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide has a molecular weight of 501.60 g/mol, XLogP of 4.35, 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-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide is sourced from PubChem (CID 162345983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).