4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine

C19H20ClNO4S — CID 46086954

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClNO4S/c20-16-3-1-2-4-19(16)26(22,23)21-9-7-14(8-10-21)11-15-5-6-17-18(12-15)25-13-24-17/h1-6,12,14H,7-11,13H2
InChIKeyINCJBGHDIRSLEX-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.71
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine

4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine (PubChem CID 46086954) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
PubChem CID46086954
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClNO4S/c20-16-3-1-2-4-19(16)26(22,23)21-9-7-14(8-10-21)11-15-5-6-17-18(12-15)25-13-24-17/h1-6,12,14H,7-11,13H2
InChIKeyINCJBGHDIRSLEX-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
CID 4585245
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155557524
N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818842

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine (CID 46086954) is 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine is O=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine?
The InChIKey is INCJBGHDIRSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c20-16-3-1-2-4-19(16)26(22,23)21-9-7-14(8-10-21)11-15-5-6-17-18(12-15)25-13-24-17/h1-6,12,14H,7-11,13H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine?
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine has a molecular weight of 393.89 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine is sourced from PubChem (CID 46086954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).