N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide

C18H18N6O4S2 — CID 24631960

IUPACN,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c3nc4ccccc4n23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O4S2/c1-3-22(4-2)30(27,28)12-9-10-16(15(11-12)24(25)26)29-18-21-20-17-19-13-7-5-6-8-14(13)23(17)18/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyNAONAMONKKMNFX-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.30
Rot. Bonds7

About N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide

N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide (PubChem CID 24631960) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
PubChem CID24631960
Molecular FormulaC18H18N6O4S2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC NameN,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c3nc4ccccc4n23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O4S2/c1-3-22(4-2)30(27,28)12-9-10-16(15(11-12)24(25)26)29-18-21-20-17-19-13-7-5-6-8-14(13)23(17)18/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyNAONAMONKKMNFX-UHFFFAOYSA-N
XLogP3.30
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 3944629
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide (CID 24631960) is N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c3nc4ccccc4n23)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide?
The InChIKey is NAONAMONKKMNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c1-3-22(4-2)30(27,28)12-9-10-16(15(11-12)24(25)26)29-18-21-20-17-19-13-7-5-6-8-14(13)23(17)18/h5-11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide has a molecular weight of 446.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 24631960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).