N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride

C24H26ClN3O4S — CID 44658181

IUPACN-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride
SMILESCOc1ccc(N(CC(O)C[n+]2c[nH]c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C24H25N3O4S.ClH/c1-18-7-13-22(14-8-18)32(29,30)27(19-9-11-21(31-2)12-10-19)16-20(28)15-26-17-25-23-5-3-4-6-24(23)26;/h3-14,17,20,28H,15-16H2,1-2H3;1H
InChIKeyIEGQIVWHFNOXJN-UHFFFAOYSA-N
MW488.01 g/mol
LogP0.03
Rot. Bonds8

About N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride

N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride (PubChem CID 44658181) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride.

Molecular Properties

Compound NameN-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride
PubChem CID44658181
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC NameN-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride
SMILESCOc1ccc(N(CC(O)C[n+]2c[nH]c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C24H25N3O4S.ClH/c1-18-7-13-22(14-8-18)32(29,30)27(19-9-11-21(31-2)12-10-19)16-20(28)15-26-17-25-23-5-3-4-6-24(23)26;/h3-14,17,20,28H,15-16H2,1-2H3;1H
InChIKeyIEGQIVWHFNOXJN-UHFFFAOYSA-N
XLogP0.03
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-(1H-benzimidazol-2-ylmethyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 162668375
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
N-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 1125455
N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 27370916
(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
CID 42100963
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 40796334
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649

Frequently Asked Questions

What is the IUPAC name of N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride?
The IUPAC name of N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride (CID 44658181) is N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride.
What is the SMILES notation for N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride?
The canonical SMILES for N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride is COc1ccc(N(CC(O)C[n+]2c[nH]c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride?
The InChIKey is IEGQIVWHFNOXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S.ClH/c1-18-7-13-22(14-8-18)32(29,30)27(19-9-11-21(31-2)12-10-19)16-20(28)15-26-17-25-23-5-3-4-6-24(23)26;/h3-14,17,20,28H,15-16H2,1-2H3;1H.
What are the key properties of N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride?
N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride has a molecular weight of 488.01 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3H-benzimidazol-1-ium-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide chloride is sourced from PubChem (CID 44658181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).