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

C26H30N6O6S — CID 134536641

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(COc2ccccc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C26H30N6O6S/c1-17-14-27-25(28-15-17)24(37-5)18(2)39(33,34)31-26-30-29-22(16-38-19-10-7-6-8-11-19)32(26)23-20(35-3)12-9-13-21(23)36-4/h6-15,18,24H,16H2,1-5H3,(H,30,31)/t18-,24-/m0/s1
InChIKeyFYZTXKWTFQZFPS-UUOWRZLLSA-N
MW554.63 g/mol
LogP3.48
Rot. Bonds12

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134536641) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134536641
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(COc2ccccc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C26H30N6O6S/c1-17-14-27-25(28-15-17)24(37-5)18(2)39(33,34)31-26-30-29-22(16-38-19-10-7-6-8-11-19)32(26)23-20(35-3)12-9-13-21(23)36-4/h6-15,18,24H,16H2,1-5H3,(H,30,31)/t18-,24-/m0/s1
InChIKeyFYZTXKWTFQZFPS-UUOWRZLLSA-N
XLogP3.48
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134536831
1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840
N-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522785
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771229
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771473
(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507767
N-[5-(3-chlorocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 153434919
N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134542497
N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134542377
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523553

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134536641) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(COc2ccccc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is FYZTXKWTFQZFPS-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-17-14-27-25(28-15-17)24(37-5)18(2)39(33,34)31-26-30-29-22(16-38-19-10-7-6-8-11-19)32(26)23-20(35-3)12-9-13-21(23)36-4/h6-15,18,24H,16H2,1-5H3,(H,30,31)/t18-,24-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 554.63 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134536641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).