N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C33H49N3O5S2 — CID 57396953

IUPACN-[1-[(3R)-3-(3,5-dimethylphenyl)-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](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H49N3O5S2/c1-6-36(33(37)24-27-7-9-31(10-8-27)42(4,38)39)30-13-16-34(17-14-30)18-15-32(29-22-25(2)21-26(3)23-29)28-11-19-35(20-12-28)43(5,40)41/h7-10,21-23,28,30,32H,6,11-20,24H2,1-5H3/t32-/m1/s1
InChIKeyIKWARAQMGAFTPX-JGCGQSQUSA-N
MW631.91 g/mol
LogP4.41
Rot. Bonds11

About N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57396953) has the molecular formula C33H49N3O5S2 and a molecular weight of 631.91 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57396953
Molecular FormulaC33H49N3O5S2
Molecular Weight631.91 g/mol
Exact Mass631.31
IUPAC NameN-[1-[(3R)-3-(3,5-dimethylphenyl)-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](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H49N3O5S2/c1-6-36(33(37)24-27-7-9-31(10-8-27)42(4,38)39)30-13-16-34(17-14-30)18-15-32(29-22-25(2)21-26(3)23-29)28-11-19-35(20-12-28)43(5,40)41/h7-10,21-23,28,30,32H,6,11-20,24H2,1-5H3/t32-/m1/s1
InChIKeyIKWARAQMGAFTPX-JGCGQSQUSA-N
XLogP4.41
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 57396953) is N-[1-[(3R)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-dimethylphenyl)-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](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is IKWARAQMGAFTPX-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H49N3O5S2/c1-6-36(33(37)24-27-7-9-31(10-8-27)42(4,38)39)30-13-16-34(17-14-30)18-15-32(29-22-25(2)21-26(3)23-29)28-11-19-35(20-12-28)43(5,40)41/h7-10,21-23,28,30,32H,6,11-20,24H2,1-5H3/t32-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 631.91 g/mol, XLogP of 4.41, 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-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57396953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).