N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide

C29H30F2N4O5S — CID 21086744

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccon3)c2)c1
InChIInChI=1S/C29H30F2N4O5S/c1-2-19-5-3-6-20(11-19)17-32-18-27(36)26(14-21-12-23(30)16-24(31)13-21)33-29(37)22-7-4-8-25(15-22)35-41(38,39)28-9-10-40-34-28/h3-13,15-16,26-27,32,35-36H,2,14,17-18H2,1H3,(H,33,37)
InChIKeyZMYHDMJHSYZKAP-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.81
Rot. Bonds13

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide (PubChem CID 21086744) has the molecular formula C29H30F2N4O5S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide
PubChem CID21086744
Molecular FormulaC29H30F2N4O5S
Molecular Weight584.65 g/mol
Exact Mass584.19
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccon3)c2)c1
InChIInChI=1S/C29H30F2N4O5S/c1-2-19-5-3-6-20(11-19)17-32-18-27(36)26(14-21-12-23(30)16-24(31)13-21)33-29(37)22-7-4-8-25(15-22)35-41(38,39)28-9-10-40-34-28/h3-13,15-16,26-27,32,35-36H,2,14,17-18H2,1H3,(H,33,37)
InChIKeyZMYHDMJHSYZKAP-UHFFFAOYSA-N
XLogP3.81
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
CID 21086675
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide
CID 68609945
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 21086792
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 68609086
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 69413993

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide (CID 21086744) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccon3)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide?
The InChIKey is ZMYHDMJHSYZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O5S/c1-2-19-5-3-6-20(11-19)17-32-18-27(36)26(14-21-12-23(30)16-24(31)13-21)33-29(37)22-7-4-8-25(15-22)35-41(38,39)28-9-10-40-34-28/h3-13,15-16,26-27,32,35-36H,2,14,17-18H2,1H3,(H,33,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide has a molecular weight of 584.65 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide is sourced from PubChem (CID 21086744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).