4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide

C27H24N3O4S+ — CID 20703849

IUPAC4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(Cc2ccc(Oc4ccccc4)cc2)[NH2+]3)cc1
InChIInChI=1S/C27H23N3O4S/c1-33-21-12-14-24(15-13-21)35(31,32)30-20-9-16-25-26(18-20)29-27(28-25)17-19-7-10-23(11-8-19)34-22-5-3-2-4-6-22/h2-16,18,30H,17H2,1H3,(H,28,29)/p+1
InChIKeyCBUFMNCWSPEPPF-UHFFFAOYSA-O
MW486.57 g/mol
LogP4.77
Rot. Bonds8

About 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide

4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide (PubChem CID 20703849) has the molecular formula C27H24N3O4S+ and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide
PubChem CID20703849
Molecular FormulaC27H24N3O4S+
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(Cc2ccc(Oc4ccccc4)cc2)[NH2+]3)cc1
InChIInChI=1S/C27H23N3O4S/c1-33-21-12-14-24(15-13-21)35(31,32)30-20-9-16-25-26(18-20)29-27(28-25)17-19-7-10-23(11-8-19)34-22-5-3-2-4-6-22/h2-16,18,30H,17H2,1H3,(H,28,29)/p+1
InChIKeyCBUFMNCWSPEPPF-UHFFFAOYSA-O
XLogP4.77
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide
CID 20703811
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
4-ethyl-N-[4-[4-[(4-ethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25047818
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-methoxybenzenesulfonamide
CID 108783146
N-[2-[(4-phenoxyphenyl)methyl]-3H-indol-6-yl]thiophene-2-sulfonamide
CID 20703870
N-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-N-methylbenzenesulfonamide
CID 1025614
3,4-dichloro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 21210578
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
N-(4,6-dimethyl-2-phenoxypyrimidin-5-yl)-4-methoxybenzenesulfonamide
CID 122303656

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide (CID 20703849) is 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(Cc2ccc(Oc4ccccc4)cc2)[NH2+]3)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide?
The InChIKey is CBUFMNCWSPEPPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3O4S/c1-33-21-12-14-24(15-13-21)35(31,32)30-20-9-16-25-26(18-20)29-27(28-25)17-19-7-10-23(11-8-19)34-22-5-3-2-4-6-22/h2-16,18,30H,17H2,1H3,(H,28,29)/p+1.
What are the key properties of 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide?
4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide has a molecular weight of 486.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide is sourced from PubChem (CID 20703849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).