N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide

C21H23N3O3S — CID 66893048

IUPACN-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@@H]3C[C@H]2CN3)c2occc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-4-2-3-5-20(14)28(25,26)23-17-8-15-6-7-27-21(15)16(9-17)12-24-13-18-10-19(24)11-22-18/h2-9,18-19,22-23H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyWHCIXJUKDJBSLL-OALUTQOASA-N
MW397.50 g/mol
LogP3.09
Rot. Bonds5

About N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide

N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide (PubChem CID 66893048) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide
PubChem CID66893048
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@@H]3C[C@H]2CN3)c2occc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-4-2-3-5-20(14)28(25,26)23-17-8-15-6-7-27-21(15)16(9-17)12-24-13-18-10-19(24)11-22-18/h2-9,18-19,22-23H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyWHCIXJUKDJBSLL-OALUTQOASA-N
XLogP3.09
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide (CID 66893048) is N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@@H]3C[C@H]2CN3)c2occc2c1.
What is the InChIKey of N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is WHCIXJUKDJBSLL-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-2-3-5-20(14)28(25,26)23-17-8-15-6-7-27-21(15)16(9-17)12-24-13-18-10-19(24)11-22-18/h2-9,18-19,22-23H,10-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide?
N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 66893048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).