(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide

C21H22N6O5S — CID 134542440

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccncn2)nnc1-c1ccco1
InChIInChI=1S/C21H22N6O5S/c1-14(12-15-9-10-22-13-23-15)33(28,29)26-21-25-24-20(18-8-5-11-32-18)27(21)19-16(30-2)6-4-7-17(19)31-3/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyFEGUSTUAVAMPBX-AWEZNQCLSA-N
MW470.51 g/mol
LogP2.71
Rot. Bonds9

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide (PubChem CID 134542440) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide
PubChem CID134542440
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccncn2)nnc1-c1ccco1
InChIInChI=1S/C21H22N6O5S/c1-14(12-15-9-10-22-13-23-15)33(28,29)26-21-25-24-20(18-8-5-11-32-18)27(21)19-16(30-2)6-4-7-17(19)31-3/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyFEGUSTUAVAMPBX-AWEZNQCLSA-N
XLogP2.71
TPSA134.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide (CID 134542440) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccncn2)nnc1-c1ccco1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide?
The InChIKey is FEGUSTUAVAMPBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-14(12-15-9-10-22-13-23-15)33(28,29)26-21-25-24-20(18-8-5-11-32-18)27(21)19-16(30-2)6-4-7-17(19)31-3/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide has a molecular weight of 470.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-pyrimidin-4-ylpropane-2-sulfonamide is sourced from PubChem (CID 134542440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).