tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate

C28H30N4O4S2 — CID 19076784

IUPACtert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
SMILESCS/C(=N\c1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OC(C)(C)C)c3ccccc3)c2)c1)NC#N
InChIInChI=1S/C28H30N4O4S2/c1-28(2,3)36-26(33)18-25(20-10-6-5-7-11-20)21-12-8-14-23(16-21)32-38(34,35)24-15-9-13-22(17-24)31-27(37-4)30-19-29/h5-17,25,32H,18H2,1-4H3,(H,30,31)
InChIKeyGWNRUXUPKGPOLB-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate

tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate (PubChem CID 19076784) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
PubChem CID19076784
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Nametert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
SMILESCS/C(=N\c1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OC(C)(C)C)c3ccccc3)c2)c1)NC#N
InChIInChI=1S/C28H30N4O4S2/c1-28(2,3)36-26(33)18-25(20-10-6-5-7-11-20)21-12-8-14-23(16-21)32-38(34,35)24-15-9-13-22(17-24)31-27(37-4)30-19-29/h5-17,25,32H,18H2,1-4H3,(H,30,31)
InChIKeyGWNRUXUPKGPOLB-UHFFFAOYSA-N
XLogP5.77
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076818
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 19076748
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate (CID 19076784) is tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate is CS/C(=N\c1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)OC(C)(C)C)c3ccccc3)c2)c1)NC#N.
What is the InChIKey of tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The InChIKey is GWNRUXUPKGPOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-28(2,3)36-26(33)18-25(20-10-6-5-7-11-20)21-12-8-14-23(16-21)32-38(34,35)24-15-9-13-22(17-24)31-27(37-4)30-19-29/h5-17,25,32H,18H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate has a molecular weight of 550.71 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 19076784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).