3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine

C12H17Cl2NO2S — CID 64641245

IUPAC3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
SMILESCCCNCCCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-2-6-15-7-3-8-18(16,17)12-9-10(13)4-5-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyYUKLVVWTOYVRMP-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.16
Rot. Bonds7

About 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine

3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine (PubChem CID 64641245) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
PubChem CID64641245
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
SMILESCCCNCCCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-2-6-15-7-3-8-18(16,17)12-9-10(13)4-5-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyYUKLVVWTOYVRMP-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101
2-butylsulfonyl-1-chloro-4-methylbenzene
CID 159505087
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106059590
N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
CID 106055514
1-(2,5-dichlorophenyl)sulfonylpentan-2-amine
CID 64639823
4-chloro-2-propylsulfonylphenol
CID 71443861
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
(1S)-N-[2-(2,5-dichlorophenyl)sulfonylethyl]-1-(furan-2-yl)ethanamine
CID 8920650

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine?
The IUPAC name of 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine (CID 64641245) is 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine is CCCNCCCS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine?
The InChIKey is YUKLVVWTOYVRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-2-6-15-7-3-8-18(16,17)12-9-10(13)4-5-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine?
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine has a molecular weight of 310.25 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 64641245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).