4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one

C12H14Cl2N2O3S — CID 18445248

IUPAC4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one
SMILESNC1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-4-3-8(6-10(9)14)20(18,19)16-5-1-2-11(15)12(17)7-16/h3-4,6,11H,1-2,5,7,15H2
InChIKeyUGIDPXVGDJQFHG-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.67
Rot. Bonds2

About 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one

4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one (PubChem CID 18445248) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one
PubChem CID18445248
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one
SMILESNC1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-4-3-8(6-10(9)14)20(18,19)16-5-1-2-11(15)12(17)7-16/h3-4,6,11H,1-2,5,7,15H2
InChIKeyUGIDPXVGDJQFHG-UHFFFAOYSA-N
XLogP1.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
1-(3,4-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980298
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
CID 18445246
1-(3,4-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714288
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one?
The IUPAC name of 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one (CID 18445248) is 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one.
What is the SMILES notation for 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one?
The canonical SMILES for 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one is NC1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O.
What is the InChIKey of 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one?
The InChIKey is UGIDPXVGDJQFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-9-4-3-8(6-10(9)14)20(18,19)16-5-1-2-11(15)12(17)7-16/h3-4,6,11H,1-2,5,7,15H2.
What are the key properties of 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one?
4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one has a molecular weight of 337.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dichlorophenyl)sulfonylazepan-3-one is sourced from PubChem (CID 18445248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).