N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne

C38H19N3O2S — CID 160893165

IUPACN,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCN(CC)S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H4.C11H15N3O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-14(4-2)17(15,16)9-5-6-10-11(7-9)13-8-12-10/h1H,2H3;5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeySONPRJUBOMBWDO-UHFFFAOYSA-N
MW581.66 g/mol
LogP2.27
Rot. Bonds4

About N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne

N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne (PubChem CID 160893165) has the molecular formula C38H19N3O2S and a molecular weight of 581.66 g/mol. Its IUPAC name is N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne.

Molecular Properties

Compound NameN,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
PubChem CID160893165
Molecular FormulaC38H19N3O2S
Molecular Weight581.66 g/mol
Exact Mass581.12
IUPAC NameN,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCN(CC)S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H4.C11H15N3O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-14(4-2)17(15,16)9-5-6-10-11(7-9)13-8-12-10/h1H,2H3;5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeySONPRJUBOMBWDO-UHFFFAOYSA-N
XLogP2.27
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 68763718
N-ethyl-N-phenyl-3H-benzimidazole-5-sulfonamide
CID 110760013
5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
CID 159227516
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-3H-benzimidazole-5-sulfonamide
CID 131933234
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(diethylsulfamoyl)benzamide
CID 17459495
N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide
CID 110869230
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
2-(3H-benzimidazol-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855215
3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane
CID 91169842
amino 3H-benzimidazole-5-sulfonate
CID 57129072
CID 59909636
CID 59909636

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The IUPAC name of N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne (CID 160893165) is N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne.
What is the SMILES notation for N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The canonical SMILES for N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCN(CC)S(=O)(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The InChIKey is SONPRJUBOMBWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H4.C11H15N3O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-14(4-2)17(15,16)9-5-6-10-11(7-9)13-8-12-10/h1H,2H3;5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne has a molecular weight of 581.66 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3H-benzimidazole-5-sulfonamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne is sourced from PubChem (CID 160893165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).