ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate

C25H28N4O6S2 — CID 21134133

IUPACethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
SMILESC=C(N)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OCC)NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H28N4O6S2/c1-3-35-25(30)17-24(29-36(31,32)22-12-5-4-6-13-22)19-9-7-11-21(15-19)28-37(33,34)23-14-8-10-20(16-23)27-18(2)26/h4-16,24,27-29H,2-3,17,26H2,1H3
InChIKeyQWMKPTHASUOZHW-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.30
Rot. Bonds12

About ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate

ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate (PubChem CID 21134133) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
PubChem CID21134133
Molecular FormulaC25H28N4O6S2
Molecular Weight544.66 g/mol
Exact Mass544.15
IUPAC Nameethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
SMILESC=C(N)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OCC)NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H28N4O6S2/c1-3-35-25(30)17-24(29-36(31,32)22-12-5-4-6-13-22)19-9-7-11-21(15-19)28-37(33,34)23-14-8-10-20(16-23)27-18(2)26/h4-16,24,27-29H,2-3,17,26H2,1H3
InChIKeyQWMKPTHASUOZHW-UHFFFAOYSA-N
XLogP3.30
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076818
ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092972
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
N-[3-(benzenesulfonamido)phenyl]-2-benzhydryloxyacetamide
CID 55721516
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate?
The IUPAC name of ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate (CID 21134133) is ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate.
What is the SMILES notation for ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate?
The canonical SMILES for ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate is C=C(N)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OCC)NS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate?
The InChIKey is QWMKPTHASUOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-3-35-25(30)17-24(29-36(31,32)22-12-5-4-6-13-22)19-9-7-11-21(15-19)28-37(33,34)23-14-8-10-20(16-23)27-18(2)26/h4-16,24,27-29H,2-3,17,26H2,1H3.
What are the key properties of ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate?
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate has a molecular weight of 544.66 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 21134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).