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

C24H31N3O4S — CID 31607163

IUPACN-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C24H31N3O4S/c1-18-3-4-19(2)23(15-18)32(29,30)25-9-7-24(28)27-12-10-26(11-13-27)17-20-5-6-22-21(16-20)8-14-31-22/h3-6,15-16,25H,7-14,17H2,1-2H3
InChIKeyWVABGFWARZHTFY-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.25
Rot. Bonds7

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

N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 31607163) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
PubChem CID31607163
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C24H31N3O4S/c1-18-3-4-19(2)23(15-18)32(29,30)25-9-7-24(28)27-12-10-26(11-13-27)17-20-5-6-22-21(16-20)8-14-31-22/h3-6,15-16,25H,7-14,17H2,1-2H3
InChIKeyWVABGFWARZHTFY-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55361498
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 56818085
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9126664
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
N-(5-chloro-2-methylphenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126526
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 N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (CID 31607163) is N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1.
What is the InChIKey of N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is WVABGFWARZHTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-3-4-19(2)23(15-18)32(29,30)25-9-7-24(28)27-12-10-26(11-13-27)17-20-5-6-22-21(16-20)8-14-31-22/h3-6,15-16,25H,7-14,17H2,1-2H3.
What are the key properties of N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 31607163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).