2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen

C23H28N6O6S — CID 142359489

IUPAC2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)[C@H](C)C[C@@]2(C)C#N)nnc1-c1ccco1.[H][H]
InChIInChI=1S/C23H26N6O6S.H2/c1-15-13-23(2,14-24)28(21(15)30)10-12-36(31,32)27-22-26-25-20(18-9-6-11-35-18)29(22)19-16(33-3)7-5-8-17(19)34-4;/h5-9,11,15H,10,12-13H2,1-4H3,(H,26,27);1H/t15-,23+;/m1./s1
InChIKeyGYGKVMJWAUIFFD-WUTOIGTNSA-N
MW516.58 g/mol
LogP2.68
Rot. Bonds9

About 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen

2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen (PubChem CID 142359489) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen
PubChem CID142359489
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC Name2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)[C@H](C)C[C@@]2(C)C#N)nnc1-c1ccco1.[H][H]
InChIInChI=1S/C23H26N6O6S.H2/c1-15-13-23(2,14-24)28(21(15)30)10-12-36(31,32)27-22-26-25-20(18-9-6-11-35-18)29(22)19-16(33-3)7-5-8-17(19)34-4;/h5-9,11,15H,10,12-13H2,1-4H3,(H,26,27);1H/t15-,23+;/m1./s1
InChIKeyGYGKVMJWAUIFFD-WUTOIGTNSA-N
XLogP2.68
TPSA152.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen?
The IUPAC name of 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen (CID 142359489) is 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen.
What is the SMILES notation for 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen?
The canonical SMILES for 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)[C@H](C)C[C@@]2(C)C#N)nnc1-c1ccco1.[H][H].
What is the InChIKey of 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen?
The InChIKey is GYGKVMJWAUIFFD-WUTOIGTNSA-N. The full InChI is InChI=1S/C23H26N6O6S.H2/c1-15-13-23(2,14-24)28(21(15)30)10-12-36(31,32)27-22-26-25-20(18-9-6-11-35-18)29(22)19-16(33-3)7-5-8-17(19)34-4;/h5-9,11,15H,10,12-13H2,1-4H3,(H,26,27);1H/t15-,23+;/m1./s1.
What are the key properties of 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen?
2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen has a molecular weight of 516.58 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen is sourced from PubChem (CID 142359489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).