N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide

C27H28FN3O6S — CID 2954576

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O6S/c1-35-23-7-5-22(6-8-23)31(38(33,34)24-9-3-21(28)4-10-24)18-27(32)30-14-12-29(13-15-30)17-20-2-11-25-26(16-20)37-19-36-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyKBZZHCPWWLDAHH-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.10
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 2954576) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID2954576
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O6S/c1-35-23-7-5-22(6-8-23)31(38(33,34)24-9-3-21(28)4-10-24)18-27(32)30-14-12-29(13-15-30)17-20-2-11-25-26(16-20)37-19-36-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyKBZZHCPWWLDAHH-UHFFFAOYSA-N
XLogP3.10
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (CID 2954576) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is KBZZHCPWWLDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-35-23-7-5-22(6-8-23)31(38(33,34)24-9-3-21(28)4-10-24)18-27(32)30-14-12-29(13-15-30)17-20-2-11-25-26(16-20)37-19-36-25/h2-11,16H,12-15,17-19H2,1H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 541.60 g/mol, XLogP of 3.10, 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]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2954576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).