2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide

C20H22N4O3S — CID 56836668

IUPAC2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
SMILESCn1cnc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-24-13-19(22-14-24)28(26,27)23-12-16-8-5-9-17(10-16)18(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,18,23H,11-12H2,1H3,(H2,21,25)
InChIKeyFZCRCUPHHLNAON-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.71
Rot. Bonds8

About 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide

2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide (PubChem CID 56836668) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
PubChem CID56836668
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
SMILESCn1cnc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-24-13-19(22-14-24)28(26,27)23-12-16-8-5-9-17(10-16)18(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,18,23H,11-12H2,1H3,(H2,21,25)
InChIKeyFZCRCUPHHLNAON-UHFFFAOYSA-N
XLogP1.71
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The IUPAC name of 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide (CID 56836668) is 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide is Cn1cnc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)c1.
What is the InChIKey of 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The InChIKey is FZCRCUPHHLNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24-13-19(22-14-24)28(26,27)23-12-16-8-5-9-17(10-16)18(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,18,23H,11-12H2,1H3,(H2,21,25).
What are the key properties of 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide has a molecular weight of 398.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 56836668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).