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

C32H47N3O5S2 — CID 57391721

IUPACN-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H47N3O5S2/c1-5-35(32(36)24-26-9-11-30(12-10-26)41(3,37)38)29-15-18-33(19-16-29)20-17-31(28-8-6-7-25(2)23-28)27-13-21-34(22-14-27)42(4,39)40/h6-12,23,27,29,31H,5,13-22,24H2,1-4H3/t31-/m1/s1
InChIKeySUOVSKFZWHJHSK-WJOKGBTCSA-N
MW617.88 g/mol
LogP4.10
Rot. Bonds11

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

N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57391721) has the molecular formula C32H47N3O5S2 and a molecular weight of 617.88 g/mol. Its IUPAC name is N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57391721
Molecular FormulaC32H47N3O5S2
Molecular Weight617.88 g/mol
Exact Mass617.30
IUPAC NameN-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H47N3O5S2/c1-5-35(32(36)24-26-9-11-30(12-10-26)41(3,37)38)29-15-18-33(19-16-29)20-17-31(28-8-6-7-25(2)23-28)27-13-21-34(22-14-27)42(4,39)40/h6-12,23,27,29,31H,5,13-22,24H2,1-4H3/t31-/m1/s1
InChIKeySUOVSKFZWHJHSK-WJOKGBTCSA-N
XLogP4.10
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 57391721) is N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is SUOVSKFZWHJHSK-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H47N3O5S2/c1-5-35(32(36)24-26-9-11-30(12-10-26)41(3,37)38)29-15-18-33(19-16-29)20-17-31(28-8-6-7-25(2)23-28)27-13-21-34(22-14-27)42(4,39)40/h6-12,23,27,29,31H,5,13-22,24H2,1-4H3/t31-/m1/s1.
What are the key properties of N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 617.88 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57391721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).