N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine

C18H30ClFN2O2S — CID 58260282

IUPACN'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine
SMILESNCCCNCCCCCCCCCS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C18H30ClFN2O2S/c19-17-10-9-16(20)15-18(17)25(23,24)14-7-5-3-1-2-4-6-12-22-13-8-11-21/h9-10,15,22H,1-8,11-14,21H2
InChIKeyBRUNGZZMLKJMHE-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.92
Rot. Bonds14

About N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine

N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine (PubChem CID 58260282) has the molecular formula C18H30ClFN2O2S and a molecular weight of 392.97 g/mol. Its IUPAC name is N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine
PubChem CID58260282
Molecular FormulaC18H30ClFN2O2S
Molecular Weight392.97 g/mol
Exact Mass392.17
IUPAC NameN'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine
SMILESNCCCNCCCCCCCCCS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C18H30ClFN2O2S/c19-17-10-9-16(20)15-18(17)25(23,24)14-7-5-3-1-2-4-6-12-22-13-8-11-21/h9-10,15,22H,1-8,11-14,21H2
InChIKeyBRUNGZZMLKJMHE-UHFFFAOYSA-N
XLogP3.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-chlorophenylsulfonyl)-3-fluorobut-2-en-1-amine
CID 146317738
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CID 67496571
3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496575
(5Z,7Z)-3-(4-chlorophenyl)sulfonyl-5,6,9-trifluorodeca-5,7,9-trien-1-amine
CID 89792262
2-[[3-(2-Chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile
CID 91098932
3-(2-Chloro-4-fluorophenyl)sulfinylpyrrolidine
CID 123666998
5-(2-Chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine
CID 141156701
2-(2-Chloro-6-fluorophenyl)sulfonylpiperazine
CID 152127416
[4-(2-Chlorophenyl)sulfonyl-3-fluorobut-2-enyl]azanium
CID 163490559
4-(2-Chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092
N-[2-(4-chlorophenyl)sulfonylethyl]cyclohexanamine
CID 2818889
2-chloro-N-[3-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 43606596

Frequently Asked Questions

What is the IUPAC name of N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine?
The IUPAC name of N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine (CID 58260282) is N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine.
What is the SMILES notation for N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine?
The canonical SMILES for N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine is NCCCNCCCCCCCCCS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine?
The InChIKey is BRUNGZZMLKJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClFN2O2S/c19-17-10-9-16(20)15-18(17)25(23,24)14-7-5-3-1-2-4-6-12-22-13-8-11-21/h9-10,15,22H,1-8,11-14,21H2.
What are the key properties of N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine?
N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine has a molecular weight of 392.97 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine is sourced from PubChem (CID 58260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).