3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid

C27H28N2O5S2 — CID 22092968

IUPAC3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
SMILESO=C(O)CC(CS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O5S2/c30-26(31)18-23(20-5-2-1-3-6-20)19-36(33,34)25-11-9-21(10-12-25)22-7-4-8-24(17-22)28-27(32)29-13-15-35-16-14-29/h1-12,17,23H,13-16,18-19H2,(H,28,32)(H,30,31)
InChIKeyKEBFDIWOKNLHJA-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.97
Rot. Bonds8

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

3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid (PubChem CID 22092968) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
PubChem CID22092968
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Name3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
SMILESO=C(O)CC(CS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O5S2/c30-26(31)18-23(20-5-2-1-3-6-20)19-36(33,34)25-11-9-21(10-12-25)22-7-4-8-24(17-22)28-27(32)29-13-15-35-16-14-29/h1-12,17,23H,13-16,18-19H2,(H,28,32)(H,30,31)
InChIKeyKEBFDIWOKNLHJA-UHFFFAOYSA-N
XLogP4.97
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153
4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 70008677
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
CID 61423384
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]thiomorpholine-4-carboxamide
CID 72857348
4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 72878185
4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 142264938
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
N-[3-(carbamoylamino)-4-fluorophenyl]thiomorpholine-4-carboxamide
CID 131961768
(3-phenylphenyl)carbamic acid
CID 611602

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid?
The IUPAC name of 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid (CID 22092968) is 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid?
The canonical SMILES for 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid is O=C(O)CC(CS(=O)(=O)c1ccc(-c2cccc(NC(=O)N3CCSCC3)c2)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid?
The InChIKey is KEBFDIWOKNLHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c30-26(31)18-23(20-5-2-1-3-6-20)19-36(33,34)25-11-9-21(10-12-25)22-7-4-8-24(17-22)28-27(32)29-13-15-35-16-14-29/h1-12,17,23H,13-16,18-19H2,(H,28,32)(H,30,31).
What are the key properties of 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid?
3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid has a molecular weight of 524.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 22092968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).