(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide

C21H26N2O4S3 — CID 95354875

IUPAC(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)NC(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C21H26N2O4S3/c1-16(28-18-10-5-3-6-11-18)20(24)22-14-9-15-30(26,27)23-21(25)17(2)29-19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m1/s1
InChIKeyFXOBACKGRHTNJW-IAGOWNOFSA-N
MW466.65 g/mol
LogP3.30
Rot. Bonds11

About (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide

(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide (PubChem CID 95354875) has the molecular formula C21H26N2O4S3 and a molecular weight of 466.65 g/mol. Its IUPAC name is (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide
PubChem CID95354875
Molecular FormulaC21H26N2O4S3
Molecular Weight466.65 g/mol
Exact Mass466.11
IUPAC Name(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)NC(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C21H26N2O4S3/c1-16(28-18-10-5-3-6-11-18)20(24)22-14-9-15-30(26,27)23-21(25)17(2)29-19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m1/s1
InChIKeyFXOBACKGRHTNJW-IAGOWNOFSA-N
XLogP3.30
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948
(2R)-N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94190179
N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 47052138
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
N-[4-(4-methylpiperidin-1-yl)butyl]-2-phenylsulfanylpropanamide
CID 86990920
(2S)-N-(2-cyclopentylsulfanylethyl)-2-phenylsulfanylpropanamide
CID 94101620
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
N-(2-ethyl-2-hydroxybutyl)-2-phenylsulfanylpropanamide
CID 111483364

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide?
The IUPAC name of (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide (CID 95354875) is (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide.
What is the SMILES notation for (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide?
The canonical SMILES for (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide is C[C@@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)NC(=O)[C@@H](C)Sc1ccccc1.
What is the InChIKey of (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide?
The InChIKey is FXOBACKGRHTNJW-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H26N2O4S3/c1-16(28-18-10-5-3-6-11-18)20(24)22-14-9-15-30(26,27)23-21(25)17(2)29-19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide?
(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide has a molecular weight of 466.65 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide is sourced from PubChem (CID 95354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).