N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide

C20H28ClN3O6S — CID 110078120

IUPACN-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C20H28ClN3O6S/c1-31(27,28)22-13-20(26)24-7-6-18(30-17-4-2-16(21)3-5-17)15(14-24)12-19(25)23-8-10-29-11-9-23/h2-5,15,18,22H,6-14H2,1H3/t15-,18-/m0/s1
InChIKeyKJQFZFHKFCSPQV-YJBOKZPZSA-N
MW473.98 g/mol
LogP0.73
Rot. Bonds7

About N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 110078120) has the molecular formula C20H28ClN3O6S and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID110078120
Molecular FormulaC20H28ClN3O6S
Molecular Weight473.98 g/mol
Exact Mass473.14
IUPAC NameN-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C20H28ClN3O6S/c1-31(27,28)22-13-20(26)24-7-6-18(30-17-4-2-16(21)3-5-17)15(14-24)12-19(25)23-8-10-29-11-9-23/h2-5,15,18,22H,6-14H2,1H3/t15-,18-/m0/s1
InChIKeyKJQFZFHKFCSPQV-YJBOKZPZSA-N
XLogP0.73
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078151
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164628
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078691
1-[3-[(3S,4S)-4-(4-fluorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110078423
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
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-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110079176

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide (CID 110078120) is N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1.
What is the InChIKey of N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is KJQFZFHKFCSPQV-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H28ClN3O6S/c1-31(27,28)22-13-20(26)24-7-6-18(30-17-4-2-16(21)3-5-17)15(14-24)12-19(25)23-8-10-29-11-9-23/h2-5,15,18,22H,6-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 473.98 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 110078120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).