N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

C19H19BrN2O5S — CID 2981655

IUPACN-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrN2O5S/c20-14-3-6-16(7-4-14)28(24,25)22-9-1-2-13(11-22)19(23)21-15-5-8-17-18(10-15)27-12-26-17/h3-8,10,13H,1-2,9,11-12H2,(H,21,23)
InChIKeyMDKQSLYSOFTORN-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2981655) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2981655
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrN2O5S/c20-14-3-6-16(7-4-14)28(24,25)22-9-1-2-13(11-22)19(23)21-15-5-8-17-18(10-15)27-12-26-17/h3-8,10,13H,1-2,9,11-12H2,(H,21,23)
InChIKeyMDKQSLYSOFTORN-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 24612048
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (CID 2981655) is N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MDKQSLYSOFTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c20-14-3-6-16(7-4-14)28(24,25)22-9-1-2-13(11-22)19(23)21-15-5-8-17-18(10-15)27-12-26-17/h3-8,10,13H,1-2,9,11-12H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 467.34 g/mol, XLogP of 3.22, 4 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-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2981655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).