3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

C27H29N3O6S — CID 4854383

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C27H29N3O6S/c1-28(22-7-9-23(34-2)10-8-22)37(32,33)24-5-3-4-21(17-24)27(31)30-14-12-29(13-15-30)18-20-6-11-25-26(16-20)36-19-35-25/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyWLTQRXUAOBJVCW-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.21
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 4854383) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID4854383
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C27H29N3O6S/c1-28(22-7-9-23(34-2)10-8-22)37(32,33)24-5-3-4-21(17-24)27(31)30-14-12-29(13-15-30)18-20-6-11-25-26(16-20)36-19-35-25/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyWLTQRXUAOBJVCW-UHFFFAOYSA-N
XLogP3.21
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (CID 4854383) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is WLTQRXUAOBJVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-28(22-7-9-23(34-2)10-8-22)37(32,33)24-5-3-4-21(17-24)27(31)30-14-12-29(13-15-30)18-20-6-11-25-26(16-20)36-19-35-25/h3-11,16-17H,12-15,18-19H2,1-2H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 523.61 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 4854383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).