2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide

C13H18FN3O3S — CID 116791527

IUPAC2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1F
InChIInChI=1S/C13H18FN3O3S/c1-8-11(14)5-10(6-12(8)15)21(19,20)17(2)7-13(18)16-9-3-4-9/h5-6,9H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyRXXSIPOTGBXMAV-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.62
Rot. Bonds5

About 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide

2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide (PubChem CID 116791527) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
PubChem CID116791527
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1F
InChIInChI=1S/C13H18FN3O3S/c1-8-11(14)5-10(6-12(8)15)21(19,20)17(2)7-13(18)16-9-3-4-9/h5-6,9H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyRXXSIPOTGBXMAV-UHFFFAOYSA-N
XLogP0.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
2-[(5-amino-2,4-difluorophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 43575899
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-cyclopropylpropanamide
CID 116792003
2-[(4-amino-3-bromophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 62057270
2-[(3-aminophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 43575882
N-(4-aminocyclohexyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 119475665
2-[(4-amino-2,6-dibromophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 43575925
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
N-cyclopropyl-2-[(4-ethylphenyl)sulfonyl-methylamino]acetamide
CID 8816780
2-[(3-bromophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 8816672
N-cyclopropyl-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 8816801

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide (CID 116791527) is 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide is Cc1c(N)cc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1F.
What is the InChIKey of 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide?
The InChIKey is RXXSIPOTGBXMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-8-11(14)5-10(6-12(8)15)21(19,20)17(2)7-13(18)16-9-3-4-9/h5-6,9H,3-4,7,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide?
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide has a molecular weight of 315.37 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 116791527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).