N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide

C12H18N2O5S2 — CID 63658124

IUPACN-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide
SMILESCS(=O)(=O)CCS(=O)(=O)CCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O5S2/c1-20(16,17)7-8-21(18,19)6-5-12(15)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3,(H,14,15)
InChIKeyYSUYLKUZODJZSL-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.06
Rot. Bonds7

About N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide

N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide (PubChem CID 63658124) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide
PubChem CID63658124
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC NameN-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide
SMILESCS(=O)(=O)CCS(=O)(=O)CCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O5S2/c1-20(16,17)7-8-21(18,19)6-5-12(15)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3,(H,14,15)
InChIKeyYSUYLKUZODJZSL-UHFFFAOYSA-N
XLogP0.06
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 43444789
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CID 54895428
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
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N-(3-aminophenyl)-3-(N-methylanilino)propanamide
CID 16778596
N-(3-aminophenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995330
N-(3-aminophenyl)-2-hydroxyacetamide;2,4-diaminobenzenesulfonic acid
CID 19831477
N-(3-aminophenyl)-3-(2,6-dimethylphenoxy)propanamide
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N-(3-aminophenyl)-3-[bis(2-methylpropyl)amino]propanamide
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CID 62992900

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide?
The IUPAC name of N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide (CID 63658124) is N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide.
What is the SMILES notation for N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide?
The canonical SMILES for N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide is CS(=O)(=O)CCS(=O)(=O)CCC(=O)Nc1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide?
The InChIKey is YSUYLKUZODJZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-20(16,17)7-8-21(18,19)6-5-12(15)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3,(H,14,15).
What are the key properties of N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide?
N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide has a molecular weight of 334.42 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide is sourced from PubChem (CID 63658124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).