3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide

C22H28N4O4S — CID 55482906

IUPAC3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CCN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H28N4O4S/c23-31(28,29)20-3-1-2-19(15-20)24-22(27)6-8-25-9-11-26(12-10-25)16-17-4-5-21-18(14-17)7-13-30-21/h1-5,14-15H,6-13,16H2,(H,24,27)(H2,23,28,29)
InChIKeyHTHKDMXDPXRZOK-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.42
Rot. Bonds7

About 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide

3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 55482906) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID55482906
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CCN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H28N4O4S/c23-31(28,29)20-3-1-2-19(15-20)24-22(27)6-8-25-9-11-26(12-10-25)16-17-4-5-21-18(14-17)7-13-30-21/h1-5,14-15H,6-13,16H2,(H,24,27)(H2,23,28,29)
InChIKeyHTHKDMXDPXRZOK-UHFFFAOYSA-N
XLogP1.42
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 56526295
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56545126
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 9126554
3-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 42931448
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 46410718
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9126806
N-(2-acetylphenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126831
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
3-[3-(methylamino)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide;hydrochloride
CID 119919395
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126769
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide (CID 55482906) is 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide is NS(=O)(=O)c1cccc(NC(=O)CCN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1.
What is the InChIKey of 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is HTHKDMXDPXRZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c23-31(28,29)20-3-1-2-19(15-20)24-22(27)6-8-25-9-11-26(12-10-25)16-17-4-5-21-18(14-17)7-13-30-21/h1-5,14-15H,6-13,16H2,(H,24,27)(H2,23,28,29).
What are the key properties of 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 444.56 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 55482906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).