N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide

C39H44FN5O7S2 — CID 134201369

IUPACN-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCCCN1C(=O)N(CCc2ccc(CS(=O)(=O)Nc3cc(F)c4c(c3)C(C)OC(=O)N4CC)cc2)Cc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C39H44FN5O7S2/c1-5-18-45-36-16-15-32(41-53(48,49)24-29-9-7-26(3)8-10-29)20-31(36)23-43(38(45)46)19-17-28-11-13-30(14-12-28)25-54(50,51)42-33-21-34-27(4)52-39(47)44(6-2)37(34)35(40)22-33/h7-16,20-22,27,41-42H,5-6,17-19,23-25H2,1-4H3
InChIKeyHPQJOQSPKWZRLH-UHFFFAOYSA-N
MW777.94 g/mol
LogP7.45
Rot. Bonds14

About N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide

N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide (PubChem CID 134201369) has the molecular formula C39H44FN5O7S2 and a molecular weight of 777.94 g/mol. Its IUPAC name is N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
PubChem CID134201369
Molecular FormulaC39H44FN5O7S2
Molecular Weight777.94 g/mol
Exact Mass777.27
IUPAC NameN-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
SMILESCCCN1C(=O)N(CCc2ccc(CS(=O)(=O)Nc3cc(F)c4c(c3)C(C)OC(=O)N4CC)cc2)Cc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C39H44FN5O7S2/c1-5-18-45-36-16-15-32(41-53(48,49)24-29-9-7-26(3)8-10-29)20-31(36)23-43(38(45)46)19-17-28-11-13-30(14-12-28)25-54(50,51)42-33-21-34-27(4)52-39(47)44(6-2)37(34)35(40)22-33/h7-16,20-22,27,41-42H,5-6,17-19,23-25H2,1-4H3
InChIKeyHPQJOQSPKWZRLH-UHFFFAOYSA-N
XLogP7.45
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.94
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 40889539
N-(1-ethyl-7-fluoro-4-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 126622098
1-(4-cyclopropylphenyl)-N-(1-ethyl-8-fluoro-4-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 138106712
4-methyl-2-oxo-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylamino]-4H-3,1-benzoxazine-8-carboxylic acid
CID 137386040
8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one
CID 161425637
1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
CID 123422201
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 135192185
1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one
CID 145448626
1-(4-methylphenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)methanesulfonamide
CID 41342565
N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
CID 137386014
1-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanesulfonamide
CID 112506000
N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 126636852

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide (CID 134201369) is N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide is CCCN1C(=O)N(CCc2ccc(CS(=O)(=O)Nc3cc(F)c4c(c3)C(C)OC(=O)N4CC)cc2)Cc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21.
What is the InChIKey of N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is HPQJOQSPKWZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O7S2/c1-5-18-45-36-16-15-32(41-53(48,49)24-29-9-7-26(3)8-10-29)20-31(36)23-43(38(45)46)19-17-28-11-13-30(14-12-28)25-54(50,51)42-33-21-34-27(4)52-39(47)44(6-2)37(34)35(40)22-33/h7-16,20-22,27,41-42H,5-6,17-19,23-25H2,1-4H3.
What are the key properties of N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide?
N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 777.94 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(1-ethyl-8-fluoro-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)sulfamoylmethyl]phenyl]ethyl]-2-oxo-1-propyl-4H-quinazolin-6-yl]-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 134201369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).