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

C30H31F2N3O5S — CID 68609945

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccoc3)c2)c1
InChIInChI=1S/C30H31F2N3O5S/c1-2-20-5-3-6-21(11-20)17-33-18-29(36)28(14-22-12-24(31)16-25(32)13-22)34-30(37)23-7-4-8-26(15-23)35-41(38,39)27-9-10-40-19-27/h3-13,15-16,19,28-29,33,35-36H,2,14,17-18H2,1H3,(H,34,37)/t28-,29+/m0/s1
InChIKeyYWRMQXPEZWURTG-URLMMPGGSA-N
MW583.66 g/mol
LogP4.41
Rot. Bonds13

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide (PubChem CID 68609945) has the molecular formula C30H31F2N3O5S and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide
PubChem CID68609945
Molecular FormulaC30H31F2N3O5S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccoc3)c2)c1
InChIInChI=1S/C30H31F2N3O5S/c1-2-20-5-3-6-21(11-20)17-33-18-29(36)28(14-22-12-24(31)16-25(32)13-22)34-30(37)23-7-4-8-26(15-23)35-41(38,39)27-9-10-40-19-27/h3-13,15-16,19,28-29,33,35-36H,2,14,17-18H2,1H3,(H,34,37)/t28-,29+/m0/s1
InChIKeyYWRMQXPEZWURTG-URLMMPGGSA-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-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
CID 21086675
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide (CID 68609945) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3ccoc3)c2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide?
The InChIKey is YWRMQXPEZWURTG-URLMMPGGSA-N. The full InChI is InChI=1S/C30H31F2N3O5S/c1-2-20-5-3-6-21(11-20)17-33-18-29(36)28(14-22-12-24(31)16-25(32)13-22)34-30(37)23-7-4-8-26(15-23)35-41(38,39)27-9-10-40-19-27/h3-13,15-16,19,28-29,33,35-36H,2,14,17-18H2,1H3,(H,34,37)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-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-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-3-ylsulfonylamino)benzamide is sourced from PubChem (CID 68609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).