N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide

C27H28FN3O5S2 — CID 43899726

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O5S2/c1-37-23-6-8-24(9-7-23)38(33,34)31(22-4-2-3-21(28)16-22)18-27(32)30-13-11-29(12-14-30)17-20-5-10-25-26(15-20)36-19-35-25/h2-10,15-16H,11-14,17-19H2,1H3
InChIKeySVQYXAXVVPEVMB-UHFFFAOYSA-N
MW557.67 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 43899726) has the molecular formula C27H28FN3O5S2 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID43899726
Molecular FormulaC27H28FN3O5S2
Molecular Weight557.67 g/mol
Exact Mass557.15
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O5S2/c1-37-23-6-8-24(9-7-23)38(33,34)31(22-4-2-3-21(28)16-22)18-27(32)30-13-11-29(12-14-30)17-20-5-10-25-26(15-20)36-19-35-25/h2-10,15-16H,11-14,17-19H2,1H3
InChIKeySVQYXAXVVPEVMB-UHFFFAOYSA-N
XLogP3.82
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
CID 126412139
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
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-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 126416158
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109003979

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide (CID 43899726) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is SVQYXAXVVPEVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S2/c1-37-23-6-8-24(9-7-23)38(33,34)31(22-4-2-3-21(28)16-22)18-27(32)30-13-11-29(12-14-30)17-20-5-10-25-26(15-20)36-19-35-25/h2-10,15-16H,11-14,17-19H2,1H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 557.67 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 43899726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).