N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine

C19H30N2O3S — CID 126777889

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2cccc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-12-25(22,23)21-10-8-17(9-11-21)20-14-16-7-5-6-15-13-19(2,3)24-18(15)16/h5-7,17,20H,4,8-14H2,1-3H3
InChIKeyXDTPTPYHXVCSAS-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.69
Rot. Bonds6

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine (PubChem CID 126777889) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine
PubChem CID126777889
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2cccc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-12-25(22,23)21-10-8-17(9-11-21)20-14-16-7-5-6-15-13-19(2,3)24-18(15)16/h5-7,17,20H,4,8-14H2,1-3H3
InChIKeyXDTPTPYHXVCSAS-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine (CID 126777889) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine is CCCS(=O)(=O)N1CCC(NCc2cccc3c2OC(C)(C)C3)CC1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The InChIKey is XDTPTPYHXVCSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-4-12-25(22,23)21-10-8-17(9-11-21)20-14-16-7-5-6-15-13-19(2,3)24-18(15)16/h5-7,17,20H,4,8-14H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine has a molecular weight of 366.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine is sourced from PubChem (CID 126777889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).