N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C27H28FN3O5S — CID 30266058

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28FN3O5S/c28-22-7-4-8-23(17-22)31(37(33,34)24-9-10-25-26(18-24)36-16-15-35-25)20-27(32)30-13-11-29(12-14-30)19-21-5-2-1-3-6-21/h1-10,17-18H,11-16,19-20H2
InChIKeyWRUCHABBLIZUNA-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 30266058) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID30266058
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28FN3O5S/c28-22-7-4-8-23(17-22)31(37(33,34)24-9-10-25-26(18-24)36-16-15-35-25)20-27(32)30-13-11-29(12-14-30)19-21-5-2-1-3-6-21/h1-10,17-18H,11-16,19-20H2
InChIKeyWRUCHABBLIZUNA-UHFFFAOYSA-N
XLogP3.14
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43899725
N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30269535
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
CID 43899726
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43900271
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 30266058) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WRUCHABBLIZUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c28-22-7-4-8-23(17-22)31(37(33,34)24-9-10-25-26(18-24)36-16-15-35-25)20-27(32)30-13-11-29(12-14-30)19-21-5-2-1-3-6-21/h1-10,17-18H,11-16,19-20H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 525.60 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 30266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).