N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride

C21H26ClN3O4S — CID 66893978

IUPACN-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCC(N)C2)c2occc2c1.Cl
InChIInChI=1S/C21H25N3O4S.ClH/c1-14-3-4-19(27-2)20(9-14)29(25,26)23-18-10-15-6-8-28-21(15)16(11-18)12-24-7-5-17(22)13-24;/h3-4,6,8-11,17,23H,5,7,12-13,22H2,1-2H3;1H
InChIKeyQSYDEBMRKRDDMD-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.51
Rot. Bonds6

About N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride

N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride (PubChem CID 66893978) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
PubChem CID66893978
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCC(N)C2)c2occc2c1.Cl
InChIInChI=1S/C21H25N3O4S.ClH/c1-14-3-4-19(27-2)20(9-14)29(25,26)23-18-10-15-6-8-28-21(15)16(11-18)12-24-7-5-17(22)13-24;/h3-4,6,8-11,17,23H,5,7,12-13,22H2,1-2H3;1H
InChIKeyQSYDEBMRKRDDMD-UHFFFAOYSA-N
XLogP3.51
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride (CID 66893978) is N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride is COc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCC(N)C2)c2occc2c1.Cl.
What is the InChIKey of N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The InChIKey is QSYDEBMRKRDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S.ClH/c1-14-3-4-19(27-2)20(9-14)29(25,26)23-18-10-15-6-8-28-21(15)16(11-18)12-24-7-5-17(22)13-24;/h3-4,6,8-11,17,23H,5,7,12-13,22H2,1-2H3;1H.
What are the key properties of N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride has a molecular weight of 451.98 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66893978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).