tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate

C21H25ClN2O5S — CID 22017175

IUPACtert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C21H25ClN2O5S/c1-13(20(26)29-21(2,3)4)24-10-9-18(19(24)25)23-30(27,28)17-8-6-14-11-16(22)7-5-15(14)12-17/h5-8,11-13,18,23H,9-10H2,1-4H3
InChIKeyKEEKLYAPRDVGJX-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate

tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 22017175) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate
PubChem CID22017175
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Nametert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C21H25ClN2O5S/c1-13(20(26)29-21(2,3)4)24-10-9-18(19(24)25)23-30(27,28)17-8-6-14-11-16(22)7-5-15(14)12-17/h5-8,11-13,18,23H,9-10H2,1-4H3
InChIKeyKEEKLYAPRDVGJX-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 69058635
6-chloro-N-[(3S)-1-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329929
6-chloro-N-[1-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91252993
6-chloro-N-[1-[1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017064
6-chloro-N-[(3S)-1-[(2S)-1-(2,5-dihydropyrrol-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329224
6-chloro-N-[1-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91002464
(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide
CID 69329257
6-chloro-N-[1-[(2S)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91066937
(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride
CID 69360574
N-[(3R)-1-[(2R)-1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 69329879
N-[1-[1-(2-azabicyclo[2.2.1]heptan-2-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 22016904
6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate (CID 22017175) is tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate is CC(C(=O)OC(C)(C)C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is KEEKLYAPRDVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-13(20(26)29-21(2,3)4)24-10-9-18(19(24)25)23-30(27,28)17-8-6-14-11-16(22)7-5-15(14)12-17/h5-8,11-13,18,23H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate?
tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 452.96 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 22017175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).