N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C21H18N6O5S — CID 35341807

IUPACN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCn1cnnc1Sc1ccc(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N6O5S/c1-25-12-22-24-21(25)33-17-7-4-14(10-16(17)27(31)32)20(30)23-15-5-2-13(3-6-15)11-26-18(28)8-9-19(26)29/h2-7,10,12H,8-9,11H2,1H3,(H,23,30)
InChIKeyHMSSNNCPFUKTBP-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.78
Rot. Bonds7

About N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 35341807) has the molecular formula C21H18N6O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID35341807
Molecular FormulaC21H18N6O5S
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCn1cnnc1Sc1ccc(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N6O5S/c1-25-12-22-24-21(25)33-17-7-4-14(10-16(17)27(31)32)20(30)23-15-5-2-13(3-6-15)11-26-18(28)8-9-19(26)29/h2-7,10,12H,8-9,11H2,1H3,(H,23,30)
InChIKeyHMSSNNCPFUKTBP-UHFFFAOYSA-N
XLogP2.78
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 86806986
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55383580
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 35341807) is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is HMSSNNCPFUKTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5S/c1-25-12-22-24-21(25)33-17-7-4-14(10-16(17)27(31)32)20(30)23-15-5-2-13(3-6-15)11-26-18(28)8-9-19(26)29/h2-7,10,12H,8-9,11H2,1H3,(H,23,30).
What are the key properties of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 466.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 35341807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).