N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide

C25H28F2N2O3S — CID 118326199

IUPACN-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1nccc2c(C(=O)c3c(F)ccc(CCCNS(=O)C(C)(C)C)c3F)cccc12
InChIInChI=1S/C25H28F2N2O3S/c1-5-32-24-19-10-6-9-18(17(19)13-15-28-24)23(30)21-20(26)12-11-16(22(21)27)8-7-14-29-33(31)25(2,3)4/h6,9-13,15,29H,5,7-8,14H2,1-4H3
InChIKeyNBWWFFZBWJRODM-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.13
Rot. Bonds9

About N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide

N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 118326199) has the molecular formula C25H28F2N2O3S and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
PubChem CID118326199
Molecular FormulaC25H28F2N2O3S
Molecular Weight474.57 g/mol
Exact Mass474.18
IUPAC NameN-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1nccc2c(C(=O)c3c(F)ccc(CCCNS(=O)C(C)(C)C)c3F)cccc12
InChIInChI=1S/C25H28F2N2O3S/c1-5-32-24-19-10-6-9-18(17(19)13-15-28-24)23(30)21-20(26)12-11-16(22(21)27)8-7-14-29-33(31)25(2,3)4/h6,9-13,15,29H,5,7-8,14H2,1-4H3
InChIKeyNBWWFFZBWJRODM-UHFFFAOYSA-N
XLogP5.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
CID 129114089
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
CID 129114086
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
3-(2-ethoxy-3-fluoro-4-pyridinyl)-N-(2-methoxyethyl)propan-1-amine
CID 114270472
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide (CID 118326199) is N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide is CCOc1nccc2c(C(=O)c3c(F)ccc(CCCNS(=O)C(C)(C)C)c3F)cccc12.
What is the InChIKey of N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NBWWFFZBWJRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3S/c1-5-32-24-19-10-6-9-18(17(19)13-15-28-24)23(30)21-20(26)12-11-16(22(21)27)8-7-14-29-33(31)25(2,3)4/h6,9-13,15,29H,5,7-8,14H2,1-4H3.
What are the key properties of N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 474.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118326199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).