3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid

C26H23N3O5S2 — CID 142000261

IUPAC3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)Nc3ccccc3)c2)s1)c1ccccc1
InChIInChI=1S/C26H23N3O5S2/c30-24(31)17-22(18-8-3-1-4-9-18)29-36(33,34)25-15-14-23(35-25)19-10-7-13-21(16-19)28-26(32)27-20-11-5-2-6-12-20/h1-16,22,29H,17H2,(H,30,31)(H2,27,28,32)
InChIKeyRJSSRNYFAVDQMT-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.55
Rot. Bonds9

About 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid

3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 142000261) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID142000261
Molecular FormulaC26H23N3O5S2
Molecular Weight521.62 g/mol
Exact Mass521.11
IUPAC Name3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)Nc3ccccc3)c2)s1)c1ccccc1
InChIInChI=1S/C26H23N3O5S2/c30-24(31)17-22(18-8-3-1-4-9-18)29-36(33,34)25-15-14-23(35-25)19-10-7-13-21(16-19)28-26(32)27-20-11-5-2-6-12-20/h1-16,22,29H,17H2,(H,30,31)(H2,27,28,32)
InChIKeyRJSSRNYFAVDQMT-UHFFFAOYSA-N
XLogP5.55
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21043145
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 59901420
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
1-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-3-phenylurea
CID 31075750
3-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805164
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 142000261) is 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(-c2cccc(NC(=O)Nc3ccccc3)c2)s1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is RJSSRNYFAVDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c30-24(31)17-22(18-8-3-1-4-9-18)29-36(33,34)25-15-14-23(35-25)19-10-7-13-21(16-19)28-26(32)27-20-11-5-2-6-12-20/h1-16,22,29H,17H2,(H,30,31)(H2,27,28,32).
What are the key properties of 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid?
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 142000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).