methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C23H26ClN3O7S — CID 59056894

IUPACmethyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H26ClN3O7S/c1-34-23(31)20-11-17(28)12-27(20)21(29)13-26-8-2-3-19(22(26)30)25-35(32,33)18-7-5-14-9-16(24)6-4-15(14)10-18/h4-7,9-10,17,19-20,25,28H,2-3,8,11-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyIXHWXWLUUPBRQW-HOJAQTOUSA-N
MW524.00 g/mol
LogP0.90
Rot. Bonds6

About methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 59056894) has the molecular formula C23H26ClN3O7S and a molecular weight of 524.00 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID59056894
Molecular FormulaC23H26ClN3O7S
Molecular Weight524.00 g/mol
Exact Mass523.12
IUPAC Namemethyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H26ClN3O7S/c1-34-23(31)20-11-17(28)12-27(20)21(29)13-26-8-2-3-19(22(26)30)25-35(32,33)18-7-5-14-9-16(24)6-4-15(14)10-18/h4-7,9-10,17,19-20,25,28H,2-3,8,11-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyIXHWXWLUUPBRQW-HOJAQTOUSA-N
XLogP0.90
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[(3S)-1-[2-[(4R)-5-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 91188639
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581375
N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 57399315
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57394177
6-chloro-N-[(3S)-1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056647
6-chloro-N-[2-oxo-1-[2-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581407
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[3-(dimethylamino)propyl]-N-methylacetamide
CID 20580883
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 20580880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 59056894) is methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is IXHWXWLUUPBRQW-HOJAQTOUSA-N. The full InChI is InChI=1S/C23H26ClN3O7S/c1-34-23(31)20-11-17(28)12-27(20)21(29)13-26-8-2-3-19(22(26)30)25-35(32,33)18-7-5-14-9-16(24)6-4-15(14)10-18/h4-7,9-10,17,19-20,25,28H,2-3,8,11-13H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 524.00 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59056894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).