N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide

C15H23BrN2O3S — CID 119407481

IUPACN-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(Cc1cccc(Br)c1)C(=O)NCCCN
InChIInChI=1S/C15H23BrN2O3S/c1-22(20,21)9-6-13(15(19)18-8-3-7-17)10-12-4-2-5-14(16)11-12/h2,4-5,11,13H,3,6-10,17H2,1H3,(H,18,19)
InChIKeyPUYROEXLNDSFLO-UHFFFAOYSA-N
MW391.33 g/mol
LogP1.51
Rot. Bonds9

About N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide

N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide (PubChem CID 119407481) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
PubChem CID119407481
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC NameN-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(Cc1cccc(Br)c1)C(=O)NCCCN
InChIInChI=1S/C15H23BrN2O3S/c1-22(20,21)9-6-13(15(19)18-8-3-7-17)10-12-4-2-5-14(16)11-12/h2,4-5,11,13H,3,6-10,17H2,1H3,(H,18,19)
InChIKeyPUYROEXLNDSFLO-UHFFFAOYSA-N
XLogP1.51
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 51.51
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-[(2S)-1-aminopropan-2-yl]-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
CID 120504505
2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
CID 119956822
2-[(3-bromophenyl)methyl]-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433677
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine
CID 63191987
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
2-(3-aminophenyl)-N-(3-methylsulfonylpropyl)acetamide
CID 62500011
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-(aminomethyl)-N-[(3-bromophenyl)methyl]pentanamide
CID 65229446
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
CID 55208949
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide?
The IUPAC name of N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide (CID 119407481) is N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide?
The canonical SMILES for N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(Cc1cccc(Br)c1)C(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide?
The InChIKey is PUYROEXLNDSFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-22(20,21)9-6-13(15(19)18-8-3-7-17)10-12-4-2-5-14(16)11-12/h2,4-5,11,13H,3,6-10,17H2,1H3,(H,18,19).
What are the key properties of N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide?
N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide has a molecular weight of 391.33 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119407481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).