5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C22H32N2O5S — CID 70985408

IUPAC5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCC1CCOCC1)C1Cc2cc(S(=O)(=O)N3CCCCCC3)ccc2O1
InChIInChI=1S/C22H32N2O5S/c25-22(23-10-7-17-8-13-28-14-9-17)21-16-18-15-19(5-6-20(18)29-21)30(26,27)24-11-3-1-2-4-12-24/h5-6,15,17,21H,1-4,7-14,16H2,(H,23,25)
InChIKeyKCYJXVJWSXUJST-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.49
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 70985408) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID70985408
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCC1CCOCC1)C1Cc2cc(S(=O)(=O)N3CCCCCC3)ccc2O1
InChIInChI=1S/C22H32N2O5S/c25-22(23-10-7-17-8-13-28-14-9-17)21-16-18-15-19(5-6-20(18)29-21)30(26,27)24-11-3-1-2-4-12-24/h5-6,15,17,21H,1-4,7-14,16H2,(H,23,25)
InChIKeyKCYJXVJWSXUJST-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylpiperidin-1-yl)sulfonyl-N-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70985363
(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26692549
N-(cyclopropylmethyl)-5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 65374640
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65368048
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013571
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 70985315
1-acetyl-N-(2-morpholin-4-ylethyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956465
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470
1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-morpholin-4-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956667
5-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 24513762

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 70985408) is 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCCC1CCOCC1)C1Cc2cc(S(=O)(=O)N3CCCCCC3)ccc2O1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KCYJXVJWSXUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c25-22(23-10-7-17-8-13-28-14-9-17)21-16-18-15-19(5-6-20(18)29-21)30(26,27)24-11-3-1-2-4-12-24/h5-6,15,17,21H,1-4,7-14,16H2,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70985408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).