4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide

C12H17FN2O3S — CID 81198489

IUPAC4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide
SMILESCC(CN)CS(=O)(=O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-8(5-14)6-19(17,18)7-10-3-2-9(12(15)16)4-11(10)13/h2-4,8H,5-7,14H2,1H3,(H2,15,16)
InChIKeyTYWOUEZKYHVOLW-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.43
Rot. Bonds6

About 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide

4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide (PubChem CID 81198489) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide
PubChem CID81198489
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide
SMILESCC(CN)CS(=O)(=O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-8(5-14)6-19(17,18)7-10-3-2-9(12(15)16)4-11(10)13/h2-4,8H,5-7,14H2,1H3,(H2,15,16)
InChIKeyTYWOUEZKYHVOLW-UHFFFAOYSA-N
XLogP0.43
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide (CID 81198489) is 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide is CC(CN)CS(=O)(=O)Cc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide?
The InChIKey is TYWOUEZKYHVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(5-14)6-19(17,18)7-10-3-2-9(12(15)16)4-11(10)13/h2-4,8H,5-7,14H2,1H3,(H2,15,16).
What are the key properties of 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide?
4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide has a molecular weight of 288.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 81198489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).