(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine

C15H22N2O3S — CID 82166543

IUPAC(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCc1c(S(=O)(=O)N2CCCC2)cc2c(c1C)OC(CN)C2
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)15-12(7-13(9-16)20-15)8-14(10)21(18,19)17-5-3-4-6-17/h8,13H,3-7,9,16H2,1-2H3
InChIKeyVDEHCDNHCUMWQX-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.35
Rot. Bonds3

About (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine

(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine (PubChem CID 82166543) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
PubChem CID82166543
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCc1c(S(=O)(=O)N2CCCC2)cc2c(c1C)OC(CN)C2
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)15-12(7-13(9-16)20-15)8-14(10)21(18,19)17-5-3-4-6-17/h8,13H,3-7,9,16H2,1-2H3
InChIKeyVDEHCDNHCUMWQX-UHFFFAOYSA-N
XLogP1.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The IUPAC name of (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine (CID 82166543) is (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine is Cc1c(S(=O)(=O)N2CCCC2)cc2c(c1C)OC(CN)C2.
What is the InChIKey of (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The InChIKey is VDEHCDNHCUMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-11(2)15-12(7-13(9-16)20-15)8-14(10)21(18,19)17-5-3-4-6-17/h8,13H,3-7,9,16H2,1-2H3.
What are the key properties of (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine has a molecular weight of 310.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 82166543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).