N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H21N3O5S — CID 90195516

IUPACN-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESNc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cc3ccccc3o2)n1
InChIInChI=1S/C23H21N3O5S/c24-22-8-3-6-17(25-22)23(21-13-15-5-1-2-7-18(15)31-21)26-32(27,28)16-9-10-19-20(14-16)30-12-4-11-29-19/h1-3,5-10,13-14,23,26H,4,11-12H2,(H2,24,25)/t23-/m1/s1
InChIKeyDSRKUDVNIDSQHB-HSZRJFAPSA-N
MW451.50 g/mol
LogP3.64
Rot. Bonds5

About N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90195516) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID90195516
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESNc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cc3ccccc3o2)n1
InChIInChI=1S/C23H21N3O5S/c24-22-8-3-6-17(25-22)23(21-13-15-5-1-2-7-18(15)31-21)26-32(27,28)16-9-10-19-20(14-16)30-12-4-11-29-19/h1-3,5-10,13-14,23,26H,4,11-12H2,(H2,24,25)/t23-/m1/s1
InChIKeyDSRKUDVNIDSQHB-HSZRJFAPSA-N
XLogP3.64
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 157114807
N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818678
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 160921799
N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 88996301
N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159559322
N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90188298
N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66557135
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159505827
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555435

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90195516) is N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Nc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cc3ccccc3o2)n1.
What is the InChIKey of N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is DSRKUDVNIDSQHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21N3O5S/c24-22-8-3-6-17(25-22)23(21-13-15-5-1-2-7-18(15)31-21)26-32(27,28)16-9-10-19-20(14-16)30-12-4-11-29-19/h1-3,5-10,13-14,23,26H,4,11-12H2,(H2,24,25)/t23-/m1/s1.
What are the key properties of N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 451.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90195516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).