(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C26H32N8O5S — CID 122701906

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cccc(N(C)C)n1
InChIInChI=1S/C26H32N8O5S/c1-16-14-27-24(28-15-16)23(39-7)17(2)40(35,36)32-26-31-30-25(18-10-8-13-21(29-18)33(3)4)34(26)22-19(37-5)11-9-12-20(22)38-6/h8-15,17,23H,1-7H3,(H,31,32)/t17-,23-/m0/s1
InChIKeyYJNYKWJFWSFGKW-SBUREZEXSA-N
MW568.66 g/mol
LogP3.03
Rot. Bonds11

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701906) has the molecular formula C26H32N8O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701906
Molecular FormulaC26H32N8O5S
Molecular Weight568.66 g/mol
Exact Mass568.22
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cccc(N(C)C)n1
InChIInChI=1S/C26H32N8O5S/c1-16-14-27-24(28-15-16)23(39-7)17(2)40(35,36)32-26-31-30-25(18-10-8-13-21(29-18)33(3)4)34(26)22-19(37-5)11-9-12-20(22)38-6/h8-15,17,23H,1-7H3,(H,31,32)/t17-,23-/m0/s1
InChIKeyYJNYKWJFWSFGKW-SBUREZEXSA-N
XLogP3.03
TPSA146.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122701906) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cccc(N(C)C)n1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is YJNYKWJFWSFGKW-SBUREZEXSA-N. The full InChI is InChI=1S/C26H32N8O5S/c1-16-14-27-24(28-15-16)23(39-7)17(2)40(35,36)32-26-31-30-25(18-10-8-13-21(29-18)33(3)4)34(26)22-19(37-5)11-9-12-20(22)38-6/h8-15,17,23H,1-7H3,(H,31,32)/t17-,23-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 568.66 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(dimethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).