N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide

C22H23N3O7S — CID 53243429

IUPACN-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CN1C(=O)CCC1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O7S/c1-14-3-9-18(10-4-14)33(31,32)23-22(16-5-7-17(8-6-16)25(29)30)19(15(2)26)13-24-20(27)11-12-21(24)28/h3-10,19,22-23H,11-13H2,1-2H3/t19-,22+/m0/s1
InChIKeyNMUSNPGCZYBZBX-SIKLNZKXSA-N
MW473.51 g/mol
LogP2.28
Rot. Bonds9

About N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 53243429) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID53243429
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CN1C(=O)CCC1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O7S/c1-14-3-9-18(10-4-14)33(31,32)23-22(16-5-7-17(8-6-16)25(29)30)19(15(2)26)13-24-20(27)11-12-21(24)28/h3-10,19,22-23H,11-13H2,1-2H3/t19-,22+/m0/s1
InChIKeyNMUSNPGCZYBZBX-SIKLNZKXSA-N
XLogP2.28
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 139091839
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide (CID 53243429) is N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide is CC(=O)[C@H](CN1C(=O)CCC1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is NMUSNPGCZYBZBX-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-14-3-9-18(10-4-14)33(31,32)23-22(16-5-7-17(8-6-16)25(29)30)19(15(2)26)13-24-20(27)11-12-21(24)28/h3-10,19,22-23H,11-13H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53243429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).