N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide

C14H20N2O4S — CID 38449785

IUPACN-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(17)15-8-3-9-16-14(18)13-6-4-12(5-7-13)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyWGJBWTZXSBZXIP-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.49
Rot. Bonds7

About N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide

N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 38449785) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID38449785
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(17)15-8-3-9-16-14(18)13-6-4-12(5-7-13)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyWGJBWTZXSBZXIP-UHFFFAOYSA-N
XLogP0.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.49
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

4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 26352356
N-[2-(2-hydroxyethoxy)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 60742768
N-(3-hydroxypentyl)-4-(methylsulfonylmethyl)benzamide
CID 115703580
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
CID 9473052
N-[2-(4-methoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 27548428
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-[2-(ethylamino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 9224687
4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
4-(methylsulfonylmethyl)-N-(2-naphthalen-1-ylethyl)benzamide
CID 46442591

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide (CID 38449785) is N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide is CC(=O)NCCCNC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is WGJBWTZXSBZXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(17)15-8-3-9-16-14(18)13-6-4-12(5-7-13)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide?
N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 312.39 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 38449785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).