N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide

C30H35F2N3O4S — CID 21084938

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc1
InChIInChI=1S/C30H35F2N3O4S/c1-4-13-35(3)40(38,39)27-11-9-24(10-12-27)30(37)34-28(17-23-15-25(31)18-26(32)16-23)29(36)20-33-19-22-8-6-7-21(5-2)14-22/h4,6-12,14-16,18,28-29,33,36H,1,5,13,17,19-20H2,2-3H3,(H,34,37)/t28-,29+/m0/s1
InChIKeyJFJAKJORKDPGKM-URLMMPGGSA-N
MW571.69 g/mol
LogP3.83
Rot. Bonds14

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 21084938) has the molecular formula C30H35F2N3O4S and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide
PubChem CID21084938
Molecular FormulaC30H35F2N3O4S
Molecular Weight571.69 g/mol
Exact Mass571.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc1
InChIInChI=1S/C30H35F2N3O4S/c1-4-13-35(3)40(38,39)27-11-9-24(10-12-27)30(37)34-28(17-23-15-25(31)18-26(32)16-23)29(36)20-33-19-22-8-6-7-21(5-2)14-22/h4,6-12,14-16,18,28-29,33,36H,1,5,13,17,19-20H2,2-3H3,(H,34,37)/t28-,29+/m0/s1
InChIKeyJFJAKJORKDPGKM-URLMMPGGSA-N
XLogP3.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide (CID 21084938) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide is C=CCN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is JFJAKJORKDPGKM-URLMMPGGSA-N. The full InChI is InChI=1S/C30H35F2N3O4S/c1-4-13-35(3)40(38,39)27-11-9-24(10-12-27)30(37)34-28(17-23-15-25(31)18-26(32)16-23)29(36)20-33-19-22-8-6-7-21(5-2)14-22/h4,6-12,14-16,18,28-29,33,36H,1,5,13,17,19-20H2,2-3H3,(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]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 571.69 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-[methyl(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 21084938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).