N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C22H26N2O5S — CID 3949859

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-15-9-16(2)13-24(12-15)30(26,27)19-6-4-18(5-7-19)22(25)23-11-17-3-8-20-21(10-17)29-14-28-20/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,23,25)
InChIKeyJWMQZRWTEZTVMV-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.01
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3949859) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3949859
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-15-9-16(2)13-24(12-15)30(26,27)19-6-4-18(5-7-19)22(25)23-11-17-3-8-20-21(10-17)29-14-28-20/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,23,25)
InChIKeyJWMQZRWTEZTVMV-UHFFFAOYSA-N
XLogP3.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 3949859) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is JWMQZRWTEZTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-9-16(2)13-24(12-15)30(26,27)19-6-4-18(5-7-19)22(25)23-11-17-3-8-20-21(10-17)29-14-28-20/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3949859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).