(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C27H26N6O6S — CID 134552942

IUPAC(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H26N6O6S/c1-16-9-12-23(39-16)26-30-31-27(33(26)24-21(36-3)7-6-8-22(24)37-4)32-40(34,35)17(2)25(38-5)20-11-10-18(14-28)13-19(20)15-29/h6-13,17,25H,1-5H3,(H,31,32)/t17-,25-/m0/s1
InChIKeyVGURITIZYFDDOV-GKVSMKOHSA-N
MW562.61 g/mol
LogP4.11
Rot. Bonds10

About (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134552942) has the molecular formula C27H26N6O6S and a molecular weight of 562.61 g/mol. Its IUPAC name is (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134552942
Molecular FormulaC27H26N6O6S
Molecular Weight562.61 g/mol
Exact Mass562.16
IUPAC Name(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H26N6O6S/c1-16-9-12-23(39-16)26-30-31-27(33(26)24-21(36-3)7-6-8-22(24)37-4)32-40(34,35)17(2)25(38-5)20-11-10-18(14-28)13-19(20)15-29/h6-13,17,25H,1-5H3,(H,31,32)/t17-,25-/m0/s1
InChIKeyVGURITIZYFDDOV-GKVSMKOHSA-N
XLogP4.11
TPSA165.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134552942) is (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)nnc1-c1ccc(C)o1.
What is the InChIKey of (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is VGURITIZYFDDOV-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H26N6O6S/c1-16-9-12-23(39-16)26-30-31-27(33(26)24-21(36-3)7-6-8-22(24)37-4)32-40(34,35)17(2)25(38-5)20-11-10-18(14-28)13-19(20)15-29/h6-13,17,25H,1-5H3,(H,31,32)/t17-,25-/m0/s1.
What are the key properties of (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 562.61 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2,4-dicyanophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134552942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).