N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine

C15H23NO2S3 — CID 56723208

IUPACN-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine
SMILESCCC(NC1CSCCSC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO2S3/c1-3-15(16-13-10-19-8-9-20-11-13)12-4-6-14(7-5-12)21(2,17)18/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyJFYAGKUERSYUFP-UHFFFAOYSA-N
MW345.56 g/mol
LogP2.98
Rot. Bonds5

About N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine

N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine (PubChem CID 56723208) has the molecular formula C15H23NO2S3 and a molecular weight of 345.56 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine
PubChem CID56723208
Molecular FormulaC15H23NO2S3
Molecular Weight345.56 g/mol
Exact Mass345.09
IUPAC NameN-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine
SMILESCCC(NC1CSCCSC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO2S3/c1-3-15(16-13-10-19-8-9-20-11-13)12-4-6-14(7-5-12)21(2,17)18/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyJFYAGKUERSYUFP-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine (CID 56723208) is N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine is CCC(NC1CSCCSC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine?
The InChIKey is JFYAGKUERSYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S3/c1-3-15(16-13-10-19-8-9-20-11-13)12-4-6-14(7-5-12)21(2,17)18/h4-7,13,15-16H,3,8-11H2,1-2H3.
What are the key properties of N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine?
N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine has a molecular weight of 345.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)propyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56723208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).