1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H12ClFN2O3S — CID 168714295

IUPAC1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(N)c(N2CC(S(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C11H12ClFN2O3S/c1-6-2-9(14)10(4-8(6)12)15-5-7(3-11(15)16)19(13,17)18/h2,4,7H,3,5,14H2,1H3
InChIKeySNEHIYFUDZFNRQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.64
Rot. Bonds2

About 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714295) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714295
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(N)c(N2CC(S(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C11H12ClFN2O3S/c1-6-2-9(14)10(4-8(6)12)15-5-7(3-11(15)16)19(13,17)18/h2,4,7H,3,5,14H2,1H3
InChIKeySNEHIYFUDZFNRQ-UHFFFAOYSA-N
XLogP1.64
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715173
1-(6-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714532
1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550
1-(2,6-dichloro-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714245
1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716158
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
1-(5-bromo-2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714445
1-(3,4-dichloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715214
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714295) is 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1cc(N)c(N2CC(S(=O)(=O)F)CC2=O)cc1Cl.
What is the InChIKey of 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is SNEHIYFUDZFNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c1-6-2-9(14)10(4-8(6)12)15-5-7(3-11(15)16)19(13,17)18/h2,4,7H,3,5,14H2,1H3.
What are the key properties of 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 306.75 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).