propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate

C26H28N4O4S — CID 90217003

IUPACpropan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(CN(C)C)cc4)[nH]c3c2)cc1
InChIInChI=1S/C26H28N4O4S/c1-17(2)34-26(31)20-9-11-21(12-10-20)29-35(32,33)22-13-14-23-24(15-22)28-25(27-23)19-7-5-18(6-8-19)16-30(3)4/h5-15,17,29H,16H2,1-4H3,(H,27,28)
InChIKeyUTARILYWLKALAR-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.66
Rot. Bonds8

About propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate

propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate (PubChem CID 90217003) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate
PubChem CID90217003
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Namepropan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(CN(C)C)cc4)[nH]c3c2)cc1
InChIInChI=1S/C26H28N4O4S/c1-17(2)34-26(31)20-9-11-21(12-10-20)29-35(32,33)22-13-14-23-24(15-22)28-25(27-23)19-7-5-18(6-8-19)16-30(3)4/h5-15,17,29H,16H2,1-4H3,(H,27,28)
InChIKeyUTARILYWLKALAR-UHFFFAOYSA-N
XLogP4.66
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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propan-2-yl 4-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate (CID 90217003) is propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate is CC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(CN(C)C)cc4)[nH]c3c2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The InChIKey is UTARILYWLKALAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17(2)34-26(31)20-9-11-21(12-10-20)29-35(32,33)22-13-14-23-24(15-22)28-25(27-23)19-7-5-18(6-8-19)16-30(3)4/h5-15,17,29H,16H2,1-4H3,(H,27,28).
What are the key properties of propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate has a molecular weight of 492.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 90217003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).