N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine

C16H26N2O2S — CID 65072534

IUPACN-(4-methylsulfonylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-11-18-12-4-5-14(10-13-18)17-15-6-8-16(9-7-15)21(2,19)20/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyWLXKVIFYWGLVAI-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.77
Rot. Bonds5

About N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine

N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine (PubChem CID 65072534) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-1-propylazepan-4-amine
PubChem CID65072534
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-(4-methylsulfonylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-11-18-12-4-5-14(10-13-18)17-15-6-8-16(9-7-15)21(2,19)20/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyWLXKVIFYWGLVAI-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine (CID 65072534) is N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine is CCCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine?
The InChIKey is WLXKVIFYWGLVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-11-18-12-4-5-14(10-13-18)17-15-6-8-16(9-7-15)21(2,19)20/h6-9,14,17H,3-5,10-13H2,1-2H3.
What are the key properties of N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine?
N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine has a molecular weight of 310.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-1-propylazepan-4-amine is sourced from PubChem (CID 65072534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).