N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide

C23H25N7O5S3 — CID 58719268

IUPACN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N(C(=O)CNS(C)(=O)=O)C1=O
InChIInChI=1S/C23H25N7O5S3/c1-23(2)13-28(30(20(23)33)18(31)12-24-38(3,34)35)16-9-7-14(8-10-16)19(32)25-15-5-4-6-17(11-15)29-21(36)26-27-22(29)37/h4-11,24H,12-13H2,1-3H3,(H,25,32)(H,26,36)(H,27,37)
InChIKeyZWSSPCVEXAOUQY-UHFFFAOYSA-N
MW575.70 g/mol
LogP2.51
Rot. Bonds7

About N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide

N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide (PubChem CID 58719268) has the molecular formula C23H25N7O5S3 and a molecular weight of 575.70 g/mol. Its IUPAC name is N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide
PubChem CID58719268
Molecular FormulaC23H25N7O5S3
Molecular Weight575.70 g/mol
Exact Mass575.11
IUPAC NameN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N(C(=O)CNS(C)(=O)=O)C1=O
InChIInChI=1S/C23H25N7O5S3/c1-23(2)13-28(30(20(23)33)18(31)12-24-38(3,34)35)16-9-7-14(8-10-16)19(32)25-15-5-4-6-17(11-15)29-21(36)26-27-22(29)37/h4-11,24H,12-13H2,1-3H3,(H,25,32)(H,26,36)(H,27,37)
InChIKeyZWSSPCVEXAOUQY-UHFFFAOYSA-N
XLogP2.51
TPSA152.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
CID 23576896
N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide
CID 144612488
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid
CID 20618540
4-(diethylsulfamoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
CID 46411605
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]phenyl]benzamide
CID 18552976
N-(3-acetylphenyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 4785014
4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide
CID 20618832
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 56509582
N-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 122140217
1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 20618415
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3-fluorophenyl)benzamide
CID 20997331
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996826

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide?
The IUPAC name of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide (CID 58719268) is N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide.
What is the SMILES notation for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide?
The canonical SMILES for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide is CC1(C)CN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N(C(=O)CNS(C)(=O)=O)C1=O.
What is the InChIKey of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide?
The InChIKey is ZWSSPCVEXAOUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5S3/c1-23(2)13-28(30(20(23)33)18(31)12-24-38(3,34)35)16-9-7-14(8-10-16)19(32)25-15-5-4-6-17(11-15)29-21(36)26-27-22(29)37/h4-11,24H,12-13H2,1-3H3,(H,25,32)(H,26,36)(H,27,37).
What are the key properties of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide?
N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide has a molecular weight of 575.70 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide is sourced from PubChem (CID 58719268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).