3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid

C26H27N3O5S2 — CID 21043153

IUPAC3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1
InChIInChI=1S/C26H27N3O5S2/c30-25(31)18-24(20-5-2-1-3-6-20)28-36(33,34)23-11-9-19(10-12-23)21-7-4-8-22(17-21)27-26(32)29-13-15-35-16-14-29/h1-12,17,24,28H,13-16,18H2,(H,27,32)(H,30,31)
InChIKeyWZJGUJUSQKHVMC-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.43
Rot. Bonds8

About 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid

3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 21043153) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
PubChem CID21043153
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1
InChIInChI=1S/C26H27N3O5S2/c30-25(31)18-24(20-5-2-1-3-6-20)28-36(33,34)23-11-9-19(10-12-23)21-7-4-8-22(17-21)27-26(32)29-13-15-35-16-14-29/h1-12,17,24,28H,13-16,18H2,(H,27,32)(H,30,31)
InChIKeyWZJGUJUSQKHVMC-UHFFFAOYSA-N
XLogP4.43
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
CID 22092968
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
CID 61423384
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
N-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7369582
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid (CID 21043153) is 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is WZJGUJUSQKHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c30-25(31)18-24(20-5-2-1-3-6-20)28-36(33,34)23-11-9-19(10-12-23)21-7-4-8-22(17-21)27-26(32)29-13-15-35-16-14-29/h1-12,17,24,28H,13-16,18H2,(H,27,32)(H,30,31).
What are the key properties of 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 21043153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).