2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide

C22H25ClN2O6S — CID 124974359

IUPAC2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C22H25ClN2O6S/c23-17-11-18-19(30-10-9-29-18)12-20(17)32(27,28)25-8-4-7-22(14-25,13-21(24)26)15-31-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2,(H2,24,26)/t22-/m0/s1
InChIKeyKQFSVVKZFUFAER-QFIPXVFZSA-N
MW480.97 g/mol
LogP2.84
Rot. Bonds7

About 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide

2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide (PubChem CID 124974359) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
PubChem CID124974359
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C22H25ClN2O6S/c23-17-11-18-19(30-10-9-29-18)12-20(17)32(27,28)25-8-4-7-22(14-25,13-21(24)26)15-31-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2,(H2,24,26)/t22-/m0/s1
InChIKeyKQFSVVKZFUFAER-QFIPXVFZSA-N
XLogP2.84
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 124971945
2-[1-(2,6-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 110081253
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
2-[1-(2,5-dichlorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990447
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide (CID 124974359) is 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide is NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1.
What is the InChIKey of 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide?
The InChIKey is KQFSVVKZFUFAER-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c23-17-11-18-19(30-10-9-29-18)12-20(17)32(27,28)25-8-4-7-22(14-25,13-21(24)26)15-31-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2,(H2,24,26)/t22-/m0/s1.
What are the key properties of 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide?
2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide has a molecular weight of 480.97 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124974359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).