3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide

C17H19ClN4O4S2 — CID 75433916

IUPAC3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19ClN4O4S2/c1-3-22(4-2)28(25,26)12-9-10-13(18)16(11-12)27(23,24)21-17-19-14-7-5-6-8-15(14)20-17/h5-11H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyLQJSYBYREJVVJX-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.05
Rot. Bonds7

About 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide

3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide (PubChem CID 75433916) has the molecular formula C17H19ClN4O4S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide
PubChem CID75433916
Molecular FormulaC17H19ClN4O4S2
Molecular Weight442.95 g/mol
Exact Mass442.05
IUPAC Name3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19ClN4O4S2/c1-3-22(4-2)28(25,26)12-9-10-13(18)16(11-12)27(23,24)21-17-19-14-7-5-6-8-15(14)20-17/h5-11H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyLQJSYBYREJVVJX-UHFFFAOYSA-N
XLogP3.05
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
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N-(1H-benzimidazol-2-yl)-2-bromo-4-methylbenzenesulfonamide
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2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide (CID 75433916) is 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide?
The InChIKey is LQJSYBYREJVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S2/c1-3-22(4-2)28(25,26)12-9-10-13(18)16(11-12)27(23,24)21-17-19-14-7-5-6-8-15(14)20-17/h5-11H,3-4H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide?
3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide has a molecular weight of 442.95 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1H-benzimidazol-2-yl)-4-chloro-1-N,1-N-diethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 75433916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).