3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide

C16H25FN2O3S — CID 113139337

IUPAC3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H25FN2O3S/c1-13(2)8-10-18-16(20)9-11-19(23(3,21)22)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,20)
InChIKeyGHSHKIVJOPFJSW-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.14
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide

3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide (PubChem CID 113139337) has the molecular formula C16H25FN2O3S and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
PubChem CID113139337
Molecular FormulaC16H25FN2O3S
Molecular Weight344.45 g/mol
Exact Mass344.16
IUPAC Name3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H25FN2O3S/c1-13(2)8-10-18-16(20)9-11-19(23(3,21)22)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,20)
InChIKeyGHSHKIVJOPFJSW-UHFFFAOYSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(3-methylbutyl)propanamide
CID 113138509
3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide
CID 113138964
3-(4-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 56919846
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[(2-methylphenyl)methyl]propanamide
CID 113139312
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]acetamide
CID 113066937
methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066983
3-[benzyl(methylsulfonyl)amino]-N-(4-fluorophenyl)propanamide
CID 113138694
3-[(4-fluorophenyl)methylamino]-N-(3-methylbutyl)propanamide
CID 109021206
N-(3-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139382
N-[2-(4-fluorophenyl)ethyl]-3-[methylsulfonyl(prop-2-enyl)amino]propanamide
CID 113136484
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(oxolan-2-ylmethyl)propanamide
CID 113139302
N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139467

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide (CID 113139337) is 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCN(Cc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The InChIKey is GHSHKIVJOPFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3S/c1-13(2)8-10-18-16(20)9-11-19(23(3,21)22)12-14-4-6-15(17)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,20).
What are the key properties of 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide has a molecular weight of 344.45 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113139337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).