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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Related Compounds

4-[(3-amino-2-methylpropyl)sulfonylmethyl]benzamide
CID 81196401
2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
CID 24711821
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-fluoro-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 65049143
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
CID 79552109
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266

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).