N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C16H22N4O6S — CID 108572388

IUPACN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C16H22N4O6S/c1-11(2)19-10-12(9-15(19)21)16(22)17-7-8-18-27(25,26)14-5-3-13(4-6-14)20(23)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,17,22)
InChIKeyRXSDNFLRZLSNOS-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.25
Rot. Bonds8

About N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 108572388) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID108572388
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC NameN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C16H22N4O6S/c1-11(2)19-10-12(9-15(19)21)16(22)17-7-8-18-27(25,26)14-5-3-13(4-6-14)20(23)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,17,22)
InChIKeyRXSDNFLRZLSNOS-UHFFFAOYSA-N
XLogP0.25
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572255
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
(3R)-N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29132221
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119305408
N-[2-(3-methylbutanoylamino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108538490
(3R)-N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29138872
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
phenyl N-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethyl]carbamate
CID 108572395
N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124564945
N-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 67085352
(2R,3S)-2-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]morpholine-3-carboxamide
CID 120928111

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 108572388) is N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is RXSDNFLRZLSNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S/c1-11(2)19-10-12(9-15(19)21)16(22)17-7-8-18-27(25,26)14-5-3-13(4-6-14)20(23)24/h3-6,11-12,18H,7-10H2,1-2H3,(H,17,22).
What are the key properties of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 108572388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).