N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide

C16H26N2O3S — CID 113141113

IUPACN-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
SMILESCC(C)CCN(CCC(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-14(2)9-11-18(22(3,20)21)12-10-16(19)17-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,17,19)
InChIKeyQTAGGPOFIMIHTA-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.00
Rot. Bonds9

About N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide

N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide (PubChem CID 113141113) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
PubChem CID113141113
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
SMILESCC(C)CCN(CCC(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-14(2)9-11-18(22(3,20)21)12-10-16(19)17-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,17,19)
InChIKeyQTAGGPOFIMIHTA-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140705
3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide
CID 113141163
N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
CID 113068205
N-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138109
3-[2-(dimethylamino)ethyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)propanamide
CID 113138116
3-[butyl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113136660
2-(2-fluorophenyl)-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]acetamide
CID 113068243
3-[2-(dimethylamino)ethyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113138115
N-[(2-chlorophenyl)methyl]-2-[3-methylbutyl(methylsulfonyl)amino]acetamide
CID 113153214
3-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 113140274
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-benzyl-2-[3-(dimethylamino)propyl-methylsulfonylamino]acetamide
CID 113150102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The IUPAC name of N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide (CID 113141113) is N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The canonical SMILES for N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide is CC(C)CCN(CCC(=O)NCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The InChIKey is QTAGGPOFIMIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14(2)9-11-18(22(3,20)21)12-10-16(19)17-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,17,19).
What are the key properties of N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide has a molecular weight of 326.46 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 113141113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).