N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C21H26N2O6S2 — CID 55362628

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H26N2O6S2/c1-28-21-9-7-18(31(26,27)23-11-4-2-3-5-12-23)15-19(21)22-30(24,25)17-6-8-20-16(14-17)10-13-29-20/h6-9,14-15,22H,2-5,10-13H2,1H3
InChIKeyVOBVCBXTDDAQML-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.00
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 55362628) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID55362628
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H26N2O6S2/c1-28-21-9-7-18(31(26,27)23-11-4-2-3-5-12-23)15-19(21)22-30(24,25)17-6-8-20-16(14-17)10-13-29-20/h6-9,14-15,22H,2-5,10-13H2,1H3
InChIKeyVOBVCBXTDDAQML-UHFFFAOYSA-N
XLogP3.00
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide with MolForge

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Related Compounds

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 55486530
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760
N-(2,5-diethoxyphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807478
N-(2-methoxy-5-piperidin-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110359714

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 55362628) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is VOBVCBXTDDAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-28-21-9-7-18(31(26,27)23-11-4-2-3-5-12-23)15-19(21)22-30(24,25)17-6-8-20-16(14-17)10-13-29-20/h6-9,14-15,22H,2-5,10-13H2,1H3.
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 466.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 55362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).