N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide

C20H21ClN2O5S — CID 2704676

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H21ClN2O5S/c21-16-6-5-15(11-19(16)29(25,26)23-8-2-1-3-9-23)20(24)22-12-14-4-7-17-18(10-14)28-13-27-17/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyBMOVFAZAIICPQG-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.17
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2704676) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2704676
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H21ClN2O5S/c21-16-6-5-15(11-19(16)29(25,26)23-8-2-1-3-9-23)20(24)22-12-14-4-7-17-18(10-14)28-13-27-17/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyBMOVFAZAIICPQG-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432664
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-sulfamoylbenzamide
CID 9314668
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 26500687
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30836100
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100719790
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 2240526

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide (CID 2704676) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is BMOVFAZAIICPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-16-6-5-15(11-19(16)29(25,26)23-8-2-1-3-9-23)20(24)22-12-14-4-7-17-18(10-14)28-13-27-17/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 436.92 g/mol, XLogP of 3.17, 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-chloro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2704676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).