N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide

C13H16N4O6S — CID 124564945

IUPACN-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
SMILESCN1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C13H16N4O6S/c1-16-8-9(6-13(16)19)15-12(18)7-14-24(22,23)11-4-2-10(3-5-11)17(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyIKOBRSRQUNEUNS-VIFPVBQESA-N
MW356.36 g/mol
LogP-0.78
Rot. Bonds6

About N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide

N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide (PubChem CID 124564945) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
PubChem CID124564945
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC NameN-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
SMILESCN1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C13H16N4O6S/c1-16-8-9(6-13(16)19)15-12(18)7-14-24(22,23)11-4-2-10(3-5-11)17(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyIKOBRSRQUNEUNS-VIFPVBQESA-N
XLogP-0.78
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 67085352
N-[(1S,3S)-3-methylcyclopentyl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124679803
4-nitro-N-[2-oxo-2-(2-oxo-4-phenylpyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 155819077
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572388
3-[(4-nitrophenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119425175
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(4-nitrophenyl)acetamide
CID 7255046
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
2-(4-nitrophenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254984
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 169259836
4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
CID 91082928
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide (CID 124564945) is N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide is CN1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is IKOBRSRQUNEUNS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-16-8-9(6-13(16)19)15-12(18)7-14-24(22,23)11-4-2-10(3-5-11)17(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide?
N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 356.36 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 124564945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).