(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide

C24H26FN3O5S4 — CID 171625338

IUPAC(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide
SMILESCc1sc(S(=O)(=O)N2CCSCC2)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O5S4/c1-17-21(16-23(35-17)37(32,33)28-11-13-34-14-12-28)26-24(29)22(15-18-5-3-2-4-6-18)27-36(30,31)20-9-7-19(25)8-10-20/h2-10,16,22,27H,11-15H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyQBYHUERPNDRTDE-JOCHJYFZSA-N
MW583.75 g/mol
LogP3.46
Rot. Bonds9

About (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide

(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide (PubChem CID 171625338) has the molecular formula C24H26FN3O5S4 and a molecular weight of 583.75 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide
PubChem CID171625338
Molecular FormulaC24H26FN3O5S4
Molecular Weight583.75 g/mol
Exact Mass583.07
IUPAC Name(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide
SMILESCc1sc(S(=O)(=O)N2CCSCC2)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O5S4/c1-17-21(16-23(35-17)37(32,33)28-11-13-34-14-12-28)26-24(29)22(15-18-5-3-2-4-6-18)27-36(30,31)20-9-7-19(25)8-10-20/h2-10,16,22,27H,11-15H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyQBYHUERPNDRTDE-JOCHJYFZSA-N
XLogP3.46
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
(2S)-N-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540746
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 28541028
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 92645922
2-[(4-fluorophenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 132666094
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967673
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
N-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 43871248
N-(2,4-dimethoxyphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 43871247

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide (CID 171625338) is (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide is Cc1sc(S(=O)(=O)N2CCSCC2)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide?
The InChIKey is QBYHUERPNDRTDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26FN3O5S4/c1-17-21(16-23(35-17)37(32,33)28-11-13-34-14-12-28)26-24(29)22(15-18-5-3-2-4-6-18)27-36(30,31)20-9-7-19(25)8-10-20/h2-10,16,22,27H,11-15H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide?
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide has a molecular weight of 583.75 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 171625338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).