ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate

C26H26N4O4S — CID 22092972

IUPACethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1
InChIInChI=1S/C26H26N4O4S/c1-2-34-25(31)18-24(19-8-4-3-5-9-19)30-35(32,33)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-26-27-14-15-28-26/h3-17,24,30H,2,18H2,1H3,(H2,27,28,29)
InChIKeyCQHQNPLSQRUCHJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.79
Rot. Bonds10

About ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate

ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 22092972) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID22092972
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nameethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1
InChIInChI=1S/C26H26N4O4S/c1-2-34-25(31)18-24(19-8-4-3-5-9-19)30-35(32,33)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-26-27-14-15-28-26/h3-17,24,30H,2,18H2,1H3,(H2,27,28,29)
InChIKeyCQHQNPLSQRUCHJ-UHFFFAOYSA-N
XLogP4.79
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
CID 21134133
methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092994
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
3-[(3-hydroxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 22602745
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
3-[1-(ethylamino)propyl]-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 63563188
3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67562712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate (CID 22092972) is ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate is CCOC(=O)CC(NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1.
What is the InChIKey of ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is CQHQNPLSQRUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-34-25(31)18-24(19-8-4-3-5-9-19)30-35(32,33)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-26-27-14-15-28-26/h3-17,24,30H,2,18H2,1H3,(H2,27,28,29).
What are the key properties of ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 490.59 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 22092972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).