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

C27H32N6O7S — CID 134522785

IUPACN-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1ccc(OC)c(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)c1
InChIInChI=1S/C27H32N6O7S/c1-16-14-28-25(29-15-16)24(40-7)17(2)41(34,35)32-27-31-30-26(19-13-18(36-3)11-12-20(19)37-4)33(27)23-21(38-5)9-8-10-22(23)39-6/h8-15,17,24H,1-7H3,(H,31,32)
InChIKeyDPXBQIILFBQHTL-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.59
Rot. Bonds12

About 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

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 (PubChem CID 134522785) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134522785
Molecular FormulaC27H32N6O7S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC NameN-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1ccc(OC)c(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)c1
InChIInChI=1S/C27H32N6O7S/c1-16-14-28-25(29-15-16)24(40-7)17(2)41(34,35)32-27-31-30-26(19-13-18(36-3)11-12-20(19)37-4)33(27)23-21(38-5)9-8-10-22(23)39-6/h8-15,17,24H,1-7H3,(H,31,32)
InChIKeyDPXBQIILFBQHTL-UHFFFAOYSA-N
XLogP3.59
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-quinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523581
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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 139505964
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(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
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
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
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
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701381
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)c1.
What is the InChIKey of 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?
The InChIKey is DPXBQIILFBQHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-16-14-28-25(29-15-16)24(40-7)17(2)41(34,35)32-27-31-30-26(19-13-18(36-3)11-12-20(19)37-4)33(27)23-21(38-5)9-8-10-22(23)39-6/h8-15,17,24H,1-7H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 584.66 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134522785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).