2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone

C20H30N2O5S — CID 162999498

IUPAC2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C20H30N2O5S/c1-3-16-15-22(28(24,25)19-6-4-18(26-2)5-7-19)9-8-17(16)14-20(23)21-10-12-27-13-11-21/h4-7,16-17H,3,8-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyPLRXXPBUFNLKBB-SJORKVTESA-N
MW410.54 g/mol
LogP1.98
Rot. Bonds6

About 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 162999498) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID162999498
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C20H30N2O5S/c1-3-16-15-22(28(24,25)19-6-4-18(26-2)5-7-19)9-8-17(16)14-20(23)21-10-12-27-13-11-21/h4-7,16-17H,3,8-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyPLRXXPBUFNLKBB-SJORKVTESA-N
XLogP1.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
CID 162813466
2-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-1-morpholin-4-ylethanone
CID 11912473
(5R)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 31939946
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 46479984
2-[(3S,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162966907
S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 140997187
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 42908172
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90593367
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone (CID 162999498) is 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone is CC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCOCC1.
What is the InChIKey of 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is PLRXXPBUFNLKBB-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-3-16-15-22(28(24,25)19-6-4-18(26-2)5-7-19)9-8-17(16)14-20(23)21-10-12-27-13-11-21/h4-7,16-17H,3,8-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 410.54 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 162999498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).