2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide

C21H26ClN3O4S — CID 46434139

IUPAC2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCN(CCCNC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O4S/c1-25(30(2,28)29)14-8-13-23-20(26)15-19(16-9-4-3-5-10-16)24-21(27)17-11-6-7-12-18(17)22/h3-7,9-12,19H,8,13-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWQAGDCPQVRHJHR-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.60
Rot. Bonds10

About 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 46434139) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID46434139
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCN(CCCNC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O4S/c1-25(30(2,28)29)14-8-13-23-20(26)15-19(16-9-4-3-5-10-16)24-21(27)17-11-6-7-12-18(17)22/h3-7,9-12,19H,8,13-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWQAGDCPQVRHJHR-UHFFFAOYSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
N-[3-[methyl(methylsulfonyl)amino]propyl]-3,3-diphenylpropanamide
CID 46494113
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 55389241
2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 51962963
2-chloro-N-[3-[2-(2-methylphenoxy)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55907565
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
2-chloro-N-[3-[4-(3-methylpiperidin-1-yl)butylamino]-3-oxo-1-phenylpropyl]benzamide
CID 60516198
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
CID 166224732
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide (CID 46434139) is 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide is CN(CCCNC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is WQAGDCPQVRHJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-25(30(2,28)29)14-8-13-23-20(26)15-19(16-9-4-3-5-10-16)24-21(27)17-11-6-7-12-18(17)22/h3-7,9-12,19H,8,13-15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 451.98 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 46434139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).