N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide

C23H23N3O3S — CID 11247204

IUPACN-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C23H23N3O3S/c1-16(2)30(27,28)26-18-10-13-21-22(15-18)25-23(24-21)14-17-8-11-20(12-9-17)29-19-6-4-3-5-7-19/h3-13,15-16,26H,14H2,1-2H3,(H,24,25)
InChIKeyODCZSTMLJZVPMX-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.10
Rot. Bonds7

About N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide

N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide (PubChem CID 11247204) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide
PubChem CID11247204
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C23H23N3O3S/c1-16(2)30(27,28)26-18-10-13-21-22(15-18)25-23(24-21)14-17-8-11-20(12-9-17)29-19-6-4-3-5-7-19/h3-13,15-16,26H,14H2,1-2H3,(H,24,25)
InChIKeyODCZSTMLJZVPMX-UHFFFAOYSA-N
XLogP5.10
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide?
The IUPAC name of N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide (CID 11247204) is N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide?
The InChIKey is ODCZSTMLJZVPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16(2)30(27,28)26-18-10-13-21-22(15-18)25-23(24-21)14-17-8-11-20(12-9-17)29-19-6-4-3-5-7-19/h3-13,15-16,26H,14H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide?
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide has a molecular weight of 421.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]propane-2-sulfonamide is sourced from PubChem (CID 11247204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).