2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one

C13H17ClN2O2S — CID 81180589

IUPAC2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN2O2S/c1-9(13(17)16-6-2-3-7-16)19(18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyNMPFMRRRBRSJQN-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.04
Rot. Bonds3

About 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one

2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 81180589) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID81180589
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN2O2S/c1-9(13(17)16-6-2-3-7-16)19(18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyNMPFMRRRBRSJQN-UHFFFAOYSA-N
XLogP2.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81191900
2-(5-amino-2-methylphenyl)sulfinyl-1-piperidin-1-ylpropan-1-one
CID 81190094
2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one
CID 81207163
2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
CID 81180397
2-(2-amino-3-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81187192
2-(4-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 61368489
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81180737
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(2-amino-5-chlorophenyl)sulfinyl-1-morpholin-4-ylethanone
CID 81181296
2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 79144117

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one (CID 81180589) is 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)S(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NMPFMRRRBRSJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9(13(17)16-6-2-3-7-16)19(18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3.
What are the key properties of 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 300.81 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 81180589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).