(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

C22H24Cl2N2O5S — CID 125072573

IUPAC(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C22H24Cl2N2O5S/c23-18-6-3-7-19(24)17(18)14-32(28,29)26-10-4-5-15(12-26)22(27)25-11-16-13-30-20-8-1-2-9-21(20)31-16/h1-3,6-9,15-16H,4-5,10-14H2,(H,25,27)/t15-,16-/m0/s1
InChIKeyGGBUWYWRHGGVBE-HOTGVXAUSA-N
MW499.42 g/mol
LogP3.49
Rot. Bonds6

About (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 125072573) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID125072573
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C22H24Cl2N2O5S/c23-18-6-3-7-19(24)17(18)14-32(28,29)26-10-4-5-15(12-26)22(27)25-11-16-13-30-20-8-1-2-9-21(20)31-16/h1-3,6-9,15-16H,4-5,10-14H2,(H,25,27)/t15-,16-/m0/s1
InChIKeyGGBUWYWRHGGVBE-HOTGVXAUSA-N
XLogP3.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125076623
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250824
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250581
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 5307238
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250650
1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250652
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 53282732
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (CID 125072573) is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is GGBUWYWRHGGVBE-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c23-18-6-3-7-19(24)17(18)14-32(28,29)26-10-4-5-15(12-26)22(27)25-11-16-13-30-20-8-1-2-9-21(20)31-16/h1-3,6-9,15-16H,4-5,10-14H2,(H,25,27)/t15-,16-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125072573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).