N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

C24H29N3O5S — CID 656345

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H29N3O5S/c28-24(25-16-18-3-8-22-23(15-18)32-17-31-22)19-9-13-26(14-10-19)20-4-6-21(7-5-20)33(29,30)27-11-1-2-12-27/h3-8,15,19H,1-2,9-14,16-17H2,(H,25,28)
InChIKeyHHFCVINVSYBKBF-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.73
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 656345) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID656345
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H29N3O5S/c28-24(25-16-18-3-8-22-23(15-18)32-17-31-22)19-9-13-26(14-10-19)20-4-6-21(7-5-20)33(29,30)27-11-1-2-12-27/h3-8,15,19H,1-2,9-14,16-17H2,(H,25,28)
InChIKeyHHFCVINVSYBKBF-UHFFFAOYSA-N
XLogP2.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 656345) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is HHFCVINVSYBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c28-24(25-16-18-3-8-22-23(15-18)32-17-31-22)19-9-13-26(14-10-19)20-4-6-21(7-5-20)33(29,30)27-11-1-2-12-27/h3-8,15,19H,1-2,9-14,16-17H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 656345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).