N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide

C31H34F2N2O3S — CID 21084901

IUPACN-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide
SMILESC=CCS(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(CC)c3)CC2)c1
InChIInChI=1S/C31H34F2N2O3S/c1-3-13-39(38)27-10-6-8-23(18-27)30(37)35-28(17-22-15-25(32)19-26(33)16-22)29(36)20-34-31(11-12-31)24-9-5-7-21(4-2)14-24/h3,5-10,14-16,18-19,28-29,34,36H,1,4,11-13,17,20H2,2H3,(H,35,37)
InChIKeyJNCQKGUMXRUBOJ-UHFFFAOYSA-N
MW552.69 g/mol
LogP4.80
Rot. Bonds13

About N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide

N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide (PubChem CID 21084901) has the molecular formula C31H34F2N2O3S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide
PubChem CID21084901
Molecular FormulaC31H34F2N2O3S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide
SMILESC=CCS(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(CC)c3)CC2)c1
InChIInChI=1S/C31H34F2N2O3S/c1-3-13-39(38)27-10-6-8-23(18-27)30(37)35-28(17-22-15-25(32)19-26(33)16-22)29(36)20-34-31(11-12-31)24-9-5-7-21(4-2)14-24/h3,5-10,14-16,18-19,28-29,34,36H,1,4,11-13,17,20H2,2H3,(H,35,37)
InChIKeyJNCQKGUMXRUBOJ-UHFFFAOYSA-N
XLogP4.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide (CID 21084901) is N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide is C=CCS(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(CC)c3)CC2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide?
The InChIKey is JNCQKGUMXRUBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O3S/c1-3-13-39(38)27-10-6-8-23(18-27)30(37)35-28(17-22-15-25(32)19-26(33)16-22)29(36)20-34-31(11-12-31)24-9-5-7-21(4-2)14-24/h3,5-10,14-16,18-19,28-29,34,36H,1,4,11-13,17,20H2,2H3,(H,35,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide?
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide has a molecular weight of 552.69 g/mol, XLogP of 4.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-3-prop-2-enylsulfinylbenzamide is sourced from PubChem (CID 21084901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).