(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide

C22H34ClN3O4S — CID 110079250

IUPAC(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C22H34ClN3O4S/c1-3-25(4-2)31(28,29)26-14-11-21(30-20-10-8-9-19(23)16-20)18(17-26)15-22(27)24-12-6-5-7-13-24/h8-10,16,18,21H,3-7,11-15,17H2,1-2H3/t18-,21-/m0/s1
InChIKeyLMSMKMFETCKEPU-RXVVDRJESA-N
MW472.05 g/mol
LogP3.40
Rot. Bonds8

About (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide

(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide (PubChem CID 110079250) has the molecular formula C22H34ClN3O4S and a molecular weight of 472.05 g/mol. Its IUPAC name is (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
PubChem CID110079250
Molecular FormulaC22H34ClN3O4S
Molecular Weight472.05 g/mol
Exact Mass471.20
IUPAC Name(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C22H34ClN3O4S/c1-3-25(4-2)31(28,29)26-14-11-21(30-20-10-8-9-19(23)16-20)18(17-26)15-22(27)24-12-6-5-7-13-24/h8-10,16,18,21H,3-7,11-15,17H2,1-2H3/t18-,21-/m0/s1
InChIKeyLMSMKMFETCKEPU-RXVVDRJESA-N
XLogP3.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.05
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide with MolForge

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Related Compounds

2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110079268
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110078576
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 110079288
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
CID 110261321
2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078373
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079638

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide?
The IUPAC name of (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide (CID 110079250) is (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide.
What is the SMILES notation for (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide?
The canonical SMILES for (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1.
What is the InChIKey of (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide?
The InChIKey is LMSMKMFETCKEPU-RXVVDRJESA-N. The full InChI is InChI=1S/C22H34ClN3O4S/c1-3-25(4-2)31(28,29)26-14-11-21(30-20-10-8-9-19(23)16-20)18(17-26)15-22(27)24-12-6-5-7-13-24/h8-10,16,18,21H,3-7,11-15,17H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide?
(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide has a molecular weight of 472.05 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 110079250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).