N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

C23H27ClN2O5S — CID 46628484

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O5S/c24-18-3-1-17(2-4-18)16-26-10-7-19(8-11-26)25-23(27)9-14-32(28,29)20-5-6-21-22(15-20)31-13-12-30-21/h1-6,15,19H,7-14,16H2,(H,25,27)
InChIKeyMDVFWUPTIKNMNK-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.06
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (PubChem CID 46628484) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
PubChem CID46628484
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O5S/c24-18-3-1-17(2-4-18)16-26-10-7-19(8-11-26)25-23(27)9-14-32(28,29)20-5-6-21-22(15-20)31-13-12-30-21/h1-6,15,19H,7-14,16H2,(H,25,27)
InChIKeyMDVFWUPTIKNMNK-UHFFFAOYSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 9165150
N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55378305
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55428186
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(4-chlorophenyl)sulfonyl-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 18193013
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dimethylphenyl)acetamide
CID 18121031
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
CID 24745006

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (CID 46628484) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The InChIKey is MDVFWUPTIKNMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c24-18-3-1-17(2-4-18)16-26-10-7-19(8-11-26)25-23(27)9-14-32(28,29)20-5-6-21-22(15-20)31-13-12-30-21/h1-6,15,19H,7-14,16H2,(H,25,27).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide has a molecular weight of 479.00 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is sourced from PubChem (CID 46628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).