N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide

C29H37N3O5S2 — CID 11478662

IUPACN-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H37N3O5S2/c1-21-8-6-9-22(2)32(21)20-25(31-29(33)18-23-14-16-26(17-15-23)38(3,34)35)19-30-39(36,37)28-13-7-11-24-10-4-5-12-27(24)28/h4-5,7,10-17,21-22,25,30H,6,8-9,18-20H2,1-3H3,(H,31,33)/t21-,22+,25-/m0/s1
InChIKeyLFUJTMDYQVYNTA-FBLLAGFSSA-N
MW571.77 g/mol
LogP3.51
Rot. Bonds10

About N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide

N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 11478662) has the molecular formula C29H37N3O5S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID11478662
Molecular FormulaC29H37N3O5S2
Molecular Weight571.77 g/mol
Exact Mass571.22
IUPAC NameN-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H37N3O5S2/c1-21-8-6-9-22(2)32(21)20-25(31-29(33)18-23-14-16-26(17-15-23)38(3,34)35)19-30-39(36,37)28-13-7-11-24-10-4-5-12-27(24)28/h4-5,7,10-17,21-22,25,30H,6,8-9,18-20H2,1-3H3,(H,31,33)/t21-,22+,25-/m0/s1
InChIKeyLFUJTMDYQVYNTA-FBLLAGFSSA-N
XLogP3.51
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 11478662) is N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide is C[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is LFUJTMDYQVYNTA-FBLLAGFSSA-N. The full InChI is InChI=1S/C29H37N3O5S2/c1-21-8-6-9-22(2)32(21)20-25(31-29(33)18-23-14-16-26(17-15-23)38(3,34)35)19-30-39(36,37)28-13-7-11-24-10-4-5-12-27(24)28/h4-5,7,10-17,21-22,25,30H,6,8-9,18-20H2,1-3H3,(H,31,33)/t21-,22+,25-/m0/s1.
What are the key properties of N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 571.77 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 11478662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).