N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C31H44ClN3O5S2 — CID 57391722

IUPACN-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H44ClN3O5S2/c1-4-35(31(36)22-24-8-10-29(11-9-24)41(2,37)38)28-14-17-33(18-15-28)19-16-30(26-6-5-7-27(32)23-26)25-12-20-34(21-13-25)42(3,39)40/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1
InChIKeyKYLOZBUIUJEBQB-SSEXGKCCSA-N
MW638.30 g/mol
LogP4.44
Rot. Bonds11

About N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57391722) has the molecular formula C31H44ClN3O5S2 and a molecular weight of 638.30 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57391722
Molecular FormulaC31H44ClN3O5S2
Molecular Weight638.30 g/mol
Exact Mass637.24
IUPAC NameN-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H44ClN3O5S2/c1-4-35(31(36)22-24-8-10-29(11-9-24)41(2,37)38)28-14-17-33(18-15-28)19-16-30(26-6-5-7-27(32)23-26)25-12-20-34(21-13-25)42(3,39)40/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1
InChIKeyKYLOZBUIUJEBQB-SSEXGKCCSA-N
XLogP4.44
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Azd-5672
CID 16007088
(R)-N-(1-(3-(3-chlorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073662
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57391721
N-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57395184
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-[1-[(3R)-3-(3-chloro-5-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57396952
N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57396953

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 57391722) is N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is KYLOZBUIUJEBQB-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H44ClN3O5S2/c1-4-35(31(36)22-24-8-10-29(11-9-24)41(2,37)38)28-14-17-33(18-15-28)19-16-30(26-6-5-7-27(32)23-26)25-12-20-34(21-13-25)42(3,39)40/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 638.30 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57391722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).