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

C22H25ClN2O5S — CID 125076623

IUPAC(3S)-1-[(4-chlorophenyl)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)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O5S/c23-18-9-7-16(8-10-18)15-31(27,28)25-11-3-4-17(13-25)22(26)24-12-19-14-29-20-5-1-2-6-21(20)30-19/h1-2,5-10,17,19H,3-4,11-15H2,(H,24,26)/t17-,19-/m0/s1
InChIKeyWOFUHYFLIIHEOX-HKUYNNGSSA-N
MW464.97 g/mol
LogP2.84
Rot. Bonds6

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

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 125076623) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID125076623
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name(3S)-1-[(4-chlorophenyl)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)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O5S/c23-18-9-7-16(8-10-18)15-31(27,28)25-11-3-4-17(13-25)22(26)24-12-19-14-29-20-5-1-2-6-21(20)30-19/h1-2,5-10,17,19H,3-4,11-15H2,(H,24,26)/t17-,19-/m0/s1
InChIKeyWOFUHYFLIIHEOX-HKUYNNGSSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125072573
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250650
(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
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-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95875436
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 5307238

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (CID 125076623) is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)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)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is WOFUHYFLIIHEOX-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-18-9-7-16(8-10-18)15-31(27,28)25-11-3-4-17(13-25)22(26)24-12-19-14-29-20-5-1-2-6-21(20)30-19/h1-2,5-10,17,19H,3-4,11-15H2,(H,24,26)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 464.97 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125076623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).