3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid

C19H19N3O4S — CID 70526148

IUPAC3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid
SMILESCC(C)S(=O)(=O)c1cc(C(=CC(=O)O)c2ccccc2)cc2[nH]c(N)nc12
InChIInChI=1S/C19H19N3O4S/c1-11(2)27(25,26)16-9-13(8-15-18(16)22-19(20)21-15)14(10-17(23)24)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyFAGGVGSDFXDSBE-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.84
Rot. Bonds5

About 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid

3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid (PubChem CID 70526148) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid
PubChem CID70526148
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid
SMILESCC(C)S(=O)(=O)c1cc(C(=CC(=O)O)c2ccccc2)cc2[nH]c(N)nc12
InChIInChI=1S/C19H19N3O4S/c1-11(2)27(25,26)16-9-13(8-15-18(16)22-19(20)21-15)14(10-17(23)24)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyFAGGVGSDFXDSBE-UHFFFAOYSA-N
XLogP2.84
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid (CID 70526148) is 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid is CC(C)S(=O)(=O)c1cc(C(=CC(=O)O)c2ccccc2)cc2[nH]c(N)nc12.
What is the InChIKey of 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The InChIKey is FAGGVGSDFXDSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-11(2)27(25,26)16-9-13(8-15-18(16)22-19(20)21-15)14(10-17(23)24)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24)(H3,20,21,22).
What are the key properties of 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid?
3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid has a molecular weight of 385.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70526148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).