(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C21H21N3O4S — CID 44592522

IUPAC(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccco2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16-9-11-19(12-10-16)29(26,27)24-20(14-17-6-3-2-4-7-17)21(25)23-22-15-18-8-5-13-28-18/h2-13,15,20,24H,14H2,1H3,(H,23,25)/b22-15+/t20-/m0/s1
InChIKeyHIDQKTNLHANGRD-QCBCRBAMSA-N
MW411.48 g/mol
LogP2.63
Rot. Bonds8

About (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 44592522) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID44592522
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccco2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16-9-11-19(12-10-16)29(26,27)24-20(14-17-6-3-2-4-7-17)21(25)23-22-15-18-8-5-13-28-18/h2-13,15,20,24H,14H2,1H3,(H,23,25)/b22-15+/t20-/m0/s1
InChIKeyHIDQKTNLHANGRD-QCBCRBAMSA-N
XLogP2.63
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 44592522) is (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccco2)cc1.
What is the InChIKey of (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is HIDQKTNLHANGRD-QCBCRBAMSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-16-9-11-19(12-10-16)29(26,27)24-20(14-17-6-3-2-4-7-17)21(25)23-22-15-18-8-5-13-28-18/h2-13,15,20,24H,14H2,1H3,(H,23,25)/b22-15+/t20-/m0/s1.
What are the key properties of (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 411.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 44592522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).