3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide

C20H24N4O4S — CID 13286499

IUPAC3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide
SMILESCNC(=O)CC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H24N4O4S/c1-13(2)29(27,28)24-17-11-15(9-10-16(17)23-19(24)21)20(26,12-18(25)22-3)14-7-5-4-6-8-14/h4-11,13,26H,12H2,1-3H3,(H2,21,23)(H,22,25)
InChIKeyZGXKSKPZNGIYGE-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.58
Rot. Bonds6

About 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide

3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide (PubChem CID 13286499) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide
PubChem CID13286499
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide
SMILESCNC(=O)CC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H24N4O4S/c1-13(2)29(27,28)24-17-11-15(9-10-16(17)23-19(24)21)20(26,12-18(25)22-3)14-7-5-4-6-8-14/h4-11,13,26H,12H2,1-3H3,(H2,21,23)(H,22,25)
InChIKeyZGXKSKPZNGIYGE-UHFFFAOYSA-N
XLogP1.58
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide?
The IUPAC name of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide (CID 13286499) is 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide?
The canonical SMILES for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide is CNC(=O)CC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide?
The InChIKey is ZGXKSKPZNGIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13(2)29(27,28)24-17-11-15(9-10-16(17)23-19(24)21)20(26,12-18(25)22-3)14-7-5-4-6-8-14/h4-11,13,26H,12H2,1-3H3,(H2,21,23)(H,22,25).
What are the key properties of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide?
3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide has a molecular weight of 416.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 13286499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).