2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

C15H21ClN2OS — CID 43117482

IUPAC2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1N)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21ClN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3
InChIKeyQPFHSRPZAKKDPG-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.81
Rot. Bonds3

About 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (PubChem CID 43117482) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
PubChem CID43117482
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1N)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21ClN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3
InChIKeyQPFHSRPZAKKDPG-UHFFFAOYSA-N
XLogP3.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.81
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-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43304287
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
2-(2-amino-5-fluorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79148707
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 79144117
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7582446
2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81180589

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (CID 43117482) is 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one is CC(Sc1ccc(Cl)cc1N)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The InChIKey is QPFHSRPZAKKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3.
What are the key properties of 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one has a molecular weight of 312.87 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 43117482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).