(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane

C35H41F2N5O5S3 — CID 162122650

About (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane

(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane (PubChem CID 162122650) has the molecular formula C35H41F2N5O5S3 and a molecular weight of 745.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane
• PubChem CID: 162122650
• Molecular Formula: C35H41F2N5O5S3
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.22
• IUPAC Name: (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane
• SMILES: Cc1cc(F)cc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cc(C)cc(F)c2)c1.S.S
• InChI: InChI=1S/C35H37F2N5O5S.2H2S/c1-23-15-27(36)21-29(17-23)41(3)33(43)31(19-25-11-7-5-8-12-25)38-35(45)40-48(46,47)39-32(20-26-13-9-6-10-14-26)34(44)42(4)30-18-24(2)16-28(37)22-30;;/h5-18,21-22,31-32,39H,19-20H2,1-4H3,(H2,38,40,45);2*1H2/t31-,32-;;/m0../s1
• InChIKey: ZHPQPRHUESQWJL-PZCBAQPOSA-N
• XLogP: 4.79
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane?

The IUPAC name of (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane (CID 162122650) is (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane.

What is the SMILES notation for (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane?

The canonical SMILES for (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane is Cc1cc(F)cc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cc(C)cc(F)c2)c1.S.S.

What is the InChIKey of (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane?

The InChIKey is ZHPQPRHUESQWJL-PZCBAQPOSA-N. The full InChI is InChI=1S/C35H37F2N5O5S.2H2S/c1-23-15-27(36)21-29(17-23)41(3)33(43)31(19-25-11-7-5-8-12-25)38-35(45)40-48(46,47)39-32(20-26-13-9-6-10-14-26)34(44)42(4)30-18-24(2)16-28(37)22-30;;/h5-18,21-22,31-32,39H,19-20H2,1-4H3,(H2,38,40,45);2*1H2/t31-,32-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane?

(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane has a molecular weight of 745.94 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane is sourced from PubChem (CID 162122650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).