N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide

C23H23N3O3S — CID 3797349

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H23N3O3S/c1-2-3-16-29-17-12-14-18(15-13-17)30(27,28)26-20-9-5-4-8-19(20)23-24-21-10-6-7-11-22(21)25-23/h4-15,26H,2-3,16H2,1H3,(H,24,25)
InChIKeyHVHCCXGDDLSYQN-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.21
Rot. Bonds8

About N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide

N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide (PubChem CID 3797349) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide
PubChem CID3797349
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H23N3O3S/c1-2-3-16-29-17-12-14-18(15-13-17)30(27,28)26-20-9-5-4-8-19(20)23-24-21-10-6-7-11-22(21)25-23/h4-15,26H,2-3,16H2,1H3,(H,24,25)
InChIKeyHVHCCXGDDLSYQN-UHFFFAOYSA-N
XLogP5.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]benzenesulfonamide
CID 59191080
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-(4-fluorophenoxy)butanamide
CID 78843524
N-[2-(1H-benzimidazol-2-yl)phenyl]naphthalene-1-sulfonamide
CID 25047873
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-[4-amino-5-(1H-benzimidazol-2-yl)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 139233189
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
CID 177460870
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-(2-methyl-4-propoxyphenyl)-1H-benzimidazole
CID 168553695

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide (CID 3797349) is N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide?
The InChIKey is HVHCCXGDDLSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-2-3-16-29-17-12-14-18(15-13-17)30(27,28)26-20-9-5-4-8-19(20)23-24-21-10-6-7-11-22(21)25-23/h4-15,26H,2-3,16H2,1H3,(H,24,25).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide is sourced from PubChem (CID 3797349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).