N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane

C22H23Cl2N4O2S+ — CID 91502135

IUPACN-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane
SMILESCC.Nc1[nH]c2ccccc2[n+]1Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H16Cl2N4O2S.C2H6/c21-15-4-3-7-18(19(15)22)29(27,28)25-14-10-8-13(9-11-14)12-26-17-6-2-1-5-16(17)24-20(26)23;1-2/h1-11,25H,12H2,(H2,23,24);1-2H3/p+1
InChIKeyJCIWAWTXIRTDCV-UHFFFAOYSA-O
MW478.43 g/mol
LogP5.22
Rot. Bonds5

About N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane

N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane (PubChem CID 91502135) has the molecular formula C22H23Cl2N4O2S+ and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane
PubChem CID91502135
Molecular FormulaC22H23Cl2N4O2S+
Molecular Weight478.43 g/mol
Exact Mass477.09
IUPAC NameN-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane
SMILESCC.Nc1[nH]c2ccccc2[n+]1Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H16Cl2N4O2S.C2H6/c21-15-4-3-7-18(19(15)22)29(27,28)25-14-10-8-13(9-11-14)12-26-17-6-2-1-5-16(17)24-20(26)23;1-2/h1-11,25H,12H2,(H2,23,24);1-2H3/p+1
InChIKeyJCIWAWTXIRTDCV-UHFFFAOYSA-O
XLogP5.22
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane?
The IUPAC name of N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane (CID 91502135) is N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane.
What is the SMILES notation for N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane?
The canonical SMILES for N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane is CC.Nc1[nH]c2ccccc2[n+]1Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane?
The InChIKey is JCIWAWTXIRTDCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16Cl2N4O2S.C2H6/c21-15-4-3-7-18(19(15)22)29(27,28)25-14-10-8-13(9-11-14)12-26-17-6-2-1-5-16(17)24-20(26)23;1-2/h1-11,25H,12H2,(H2,23,24);1-2H3/p+1.
What are the key properties of N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane?
N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane has a molecular weight of 478.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]-2,3-dichlorobenzenesulfonamide;ethane is sourced from PubChem (CID 91502135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).