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

C30H31F2N3O5S — CID 21086675

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccco3)c2)c1
InChIInChI=1S/C30H31F2N3O5S/c1-2-20-6-3-7-21(12-20)18-33-19-28(36)27(15-22-13-24(31)17-25(32)14-22)34-30(37)23-8-4-9-26(16-23)35-41(38,39)29-10-5-11-40-29/h3-14,16-17,27-28,33,35-36H,2,15,18-19H2,1H3,(H,34,37)
InChIKeyHOQIMVOYNYCOKP-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.41
Rot. Bonds13

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide (PubChem CID 21086675) has the molecular formula C30H31F2N3O5S and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
PubChem CID21086675
Molecular FormulaC30H31F2N3O5S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccco3)c2)c1
InChIInChI=1S/C30H31F2N3O5S/c1-2-20-6-3-7-21(12-20)18-33-19-28(36)27(15-22-13-24(31)17-25(32)14-22)34-30(37)23-8-4-9-26(16-23)35-41(38,39)29-10-5-11-40-29/h3-14,16-17,27-28,33,35-36H,2,15,18-19H2,1H3,(H,34,37)
InChIKeyHOQIMVOYNYCOKP-UHFFFAOYSA-N
XLogP4.41
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1,2-oxazol-3-ylsulfonylamino)benzamide
CID 21086744
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
5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608912
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-[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]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide (CID 21086675) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccco3)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide?
The InChIKey is HOQIMVOYNYCOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O5S/c1-2-20-6-3-7-21(12-20)18-33-19-28(36)27(15-22-13-24(31)17-25(32)14-22)34-30(37)23-8-4-9-26(16-23)35-41(38,39)29-10-5-11-40-29/h3-14,16-17,27-28,33,35-36H,2,15,18-19H2,1H3,(H,34,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide has a molecular weight of 583.66 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-(furan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 21086675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).