tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate

C29H34FN3O7S — CID 139493577

IUPACtert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)c(OC)c2)c(-c2nn(C)c(=O)cc2C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H34FN3O7S/c1-8-41(37,38)16-18-9-11-20(27(35)19-10-12-23(30)24(14-19)39-7)22(13-18)26-21(15-25(34)33(6)32-26)17(2)31-28(36)40-29(3,4)5/h9-15,17H,8,16H2,1-7H3,(H,31,36)
InChIKeyUXYDEUOPHBCZRQ-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate

tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate (PubChem CID 139493577) has the molecular formula C29H34FN3O7S and a molecular weight of 587.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate
PubChem CID139493577
Molecular FormulaC29H34FN3O7S
Molecular Weight587.67 g/mol
Exact Mass587.21
IUPAC Nametert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)c(OC)c2)c(-c2nn(C)c(=O)cc2C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H34FN3O7S/c1-8-41(37,38)16-18-9-11-20(27(35)19-10-12-23(30)24(14-19)39-7)22(13-18)26-21(15-25(34)33(6)32-26)17(2)31-28(36)40-29(3,4)5/h9-15,17H,8,16H2,1-7H3,(H,31,36)
InChIKeyUXYDEUOPHBCZRQ-UHFFFAOYSA-N
XLogP4.35
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514504
CID 142346676
CID 142346676
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate
CID 142721066
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 80998584
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
CID 67979243
tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate
CID 142448990

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate (CID 139493577) is tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)c(OC)c2)c(-c2nn(C)c(=O)cc2C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate?
The InChIKey is UXYDEUOPHBCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O7S/c1-8-41(37,38)16-18-9-11-20(27(35)19-10-12-23(30)24(14-19)39-7)22(13-18)26-21(15-25(34)33(6)32-26)17(2)31-28(36)40-29(3,4)5/h9-15,17H,8,16H2,1-7H3,(H,31,36).
What are the key properties of tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate?
tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate has a molecular weight of 587.67 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-(ethylsulfonylmethyl)-2-(4-fluoro-3-methoxybenzoyl)phenyl]-1-methyl-6-oxopyridazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 139493577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).