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

C30H31F2N3O4S2 — CID 68609086

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C30H31F2N3O4S2/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)/t27-,28+/m0/s1
InChIKeyDHVXYRJAGFKLMV-WUFINQPMSA-N
MW599.73 g/mol
LogP4.88
Rot. Bonds13

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 68609086) has the molecular formula C30H31F2N3O4S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID68609086
Molecular FormulaC30H31F2N3O4S2
Molecular Weight599.73 g/mol
Exact Mass599.17
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C30H31F2N3O4S2/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)/t27-,28+/m0/s1
InChIKeyDHVXYRJAGFKLMV-WUFINQPMSA-N
XLogP4.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.88
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-(thiophen-2-ylsulfonylamino)benzamide
CID 21086792
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-(1,2-oxazol-3-ylsulfonylamino)benzamide
CID 21086744
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,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094
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-[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
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 58802427

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-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide (CID 68609086) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is DHVXYRJAGFKLMV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H31F2N3O4S2/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)/t27-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 599.73 g/mol, XLogP of 4.88, 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-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 68609086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).