N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide

C32H30FN3O4S — CID 164611229

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIInChI=1S/C32H30FN3O4S/c33-30(41(39,40)28-14-8-3-9-15-28)23-27(17-16-24-10-4-1-5-11-24)35-32(38)29(22-25-12-6-2-7-13-25)36-31(37)26-18-20-34-21-19-26/h1-15,18-21,23,27,29H,16-17,22H2,(H,35,38)(H,36,37)/b30-23+/t27-,29-/m0/s1
InChIKeyNTBUMLZMOKIPLL-ODOXVIPUSA-N
MW571.67 g/mol
LogP4.83
Rot. Bonds12

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide (PubChem CID 164611229) has the molecular formula C32H30FN3O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
PubChem CID164611229
Molecular FormulaC32H30FN3O4S
Molecular Weight571.67 g/mol
Exact Mass571.19
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIInChI=1S/C32H30FN3O4S/c33-30(41(39,40)28-14-8-3-9-15-28)23-27(17-16-24-10-4-1-5-11-24)35-32(38)29(22-25-12-6-2-7-13-25)36-31(37)26-18-20-34-21-19-26/h1-15,18-21,23,27,29H,16-17,22H2,(H,35,38)(H,36,37)/b30-23+/t27-,29-/m0/s1
InChIKeyNTBUMLZMOKIPLL-ODOXVIPUSA-N
XLogP4.83
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[1-(1-Isonicotinoyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25187401
2-methyl-5-{[3-(methylsulfonyl)benzoyl]amino}-N-pyridin-3-ylbenzamide
CID 44571870
4-fluoro-N-(2-oxo-2-(phenyl(pyridin-4-yl)methylamino)ethyl)benzamide
CID 44578959
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
5-(Phenylsulfonyl)-N-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46229365
4-(benzenesulfonamidomethyl)-N-pyridin-3-ylbenzamide
CID 50914609
4-fluoro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369409
3-fluoro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369549
(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)-4-fluorobenzamide
CID 142474751
(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-1-oxo-3-phenylpropan-2-yl)picolinamide
CID 146014130
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide
CID 403324
N-(4-Fluoro-phenyl)-4-[(pyridin-3-ylmethyl)-sulfamoyl]-benzamide
CID 1428464

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide (CID 164611229) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The InChIKey is NTBUMLZMOKIPLL-ODOXVIPUSA-N. The full InChI is InChI=1S/C32H30FN3O4S/c33-30(41(39,40)28-14-8-3-9-15-28)23-27(17-16-24-10-4-1-5-11-24)35-32(38)29(22-25-12-6-2-7-13-25)36-31(37)26-18-20-34-21-19-26/h1-15,18-21,23,27,29H,16-17,22H2,(H,35,38)(H,36,37)/b30-23+/t27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 164611229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).