ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C26H29N3O5S — CID 169391947

IUPACethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-6-33-25(30)22-16(2)34-24(28)21(15-27)23(22)17-8-7-9-19(14-17)29-35(31,32)20-12-10-18(11-13-20)26(3,4)5/h7-14,23,29H,6,28H2,1-5H3
InChIKeyAMXOOFLMFALBCJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.43
Rot. Bonds6

About ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391947) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391947
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-6-33-25(30)22-16(2)34-24(28)21(15-27)23(22)17-8-7-9-19(14-17)29-35(31,32)20-12-10-18(11-13-20)26(3,4)5/h7-14,23,29H,6,28H2,1-5H3
InChIKeyAMXOOFLMFALBCJ-UHFFFAOYSA-N
XLogP4.43
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390738
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391947) is ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is AMXOOFLMFALBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-6-33-25(30)22-16(2)34-24(28)21(15-27)23(22)17-8-7-9-19(14-17)29-35(31,32)20-12-10-18(11-13-20)26(3,4)5/h7-14,23,29H,6,28H2,1-5H3.
What are the key properties of ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).