N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide

C29H43N3O4S — CID 142191748

IUPACN-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCCCNCc1cccc(CC)c1
InChIInChI=1S/C29H43N3O4S/c1-4-12-26(13-5-2)37(35,36)22-27(32-28(33)25-16-8-7-9-17-25)29(34)31-19-11-18-30-21-24-15-10-14-23(6-3)20-24/h7-10,14-17,20,26-27,30H,4-6,11-13,18-19,21-22H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyIMICHUJQCNAQGS-UHFFFAOYSA-N
MW529.75 g/mol
LogP4.03
Rot. Bonds17

About N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide

N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide (PubChem CID 142191748) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
PubChem CID142191748
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC NameN-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCCCNCc1cccc(CC)c1
InChIInChI=1S/C29H43N3O4S/c1-4-12-26(13-5-2)37(35,36)22-27(32-28(33)25-16-8-7-9-17-25)29(34)31-19-11-18-30-21-24-15-10-14-23(6-3)20-24/h7-10,14-17,20,26-27,30H,4-6,11-13,18-19,21-22H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyIMICHUJQCNAQGS-UHFFFAOYSA-N
XLogP4.03
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene
CID 142191700
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-fluorobenzamide
CID 10212100
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-methylbenzamide
CID 58802530
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
CID 154066418
(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 69323834
6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride
CID 158322557
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide;hydrochloride
CID 162327314
(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58759966
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-2-methylpropanamide
CID 10211520

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide (CID 142191748) is N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCCCNCc1cccc(CC)c1.
What is the InChIKey of N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The InChIKey is IMICHUJQCNAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-4-12-26(13-5-2)37(35,36)22-27(32-28(33)25-16-8-7-9-17-25)29(34)31-19-11-18-30-21-24-15-10-14-23(6-3)20-24/h7-10,14-17,20,26-27,30H,4-6,11-13,18-19,21-22H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide has a molecular weight of 529.75 g/mol, XLogP of 4.03, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 142191748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).