N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide

C15H24N2O3S — CID 107766724

IUPACN-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)C(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C15H24N2O3S/c1-3-4-5-9-21(19,20)12(2)15(18)17-14-8-6-7-13(10-14)11-16/h6-8,10,12H,3-5,9,11,16H2,1-2H3,(H,17,18)
InChIKeyXOOMERJZPSVJRQ-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.08
Rot. Bonds8

About N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide

N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide (PubChem CID 107766724) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide
PubChem CID107766724
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)C(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C15H24N2O3S/c1-3-4-5-9-21(19,20)12(2)15(18)17-14-8-6-7-13(10-14)11-16/h6-8,10,12H,3-5,9,11,16H2,1-2H3,(H,17,18)
InChIKeyXOOMERJZPSVJRQ-UHFFFAOYSA-N
XLogP2.08
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.08
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

N-(3-aminophenyl)-2-butylsulfonylpropanamide
CID 43615888
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
2-(3-aminopropylsulfonyl)-N-phenylpropanamide
CID 79015099
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
N-[4-(aminomethyl)phenyl]-2-(2-methylbutylsulfonyl)propanamide
CID 107767176
N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide
CID 64698230
N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328323
(2S)-2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 94090675
2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 47207048
N-(4-amino-2-chlorophenyl)-2-pentylsulfonylpropanamide
CID 107751449

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide (CID 107766724) is N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide is CCCCCS(=O)(=O)C(C)C(=O)Nc1cccc(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide?
The InChIKey is XOOMERJZPSVJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-4-5-9-21(19,20)12(2)15(18)17-14-8-6-7-13(10-14)11-16/h6-8,10,12H,3-5,9,11,16H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide?
N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide has a molecular weight of 312.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide is sourced from PubChem (CID 107766724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).