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

C29H38N8O9S2 — CID 122702739

IUPAC(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(N(CCCS(N)(=O)=O)S(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C29H38N8O9S2/c1-18-17-31-24(28(32-18)46-7)26(45-6)19(2)48(40,41)36(15-10-16-47(30,38)39)29-35-34-27(20-11-8-14-23(33-20)44-5)37(29)25-21(42-3)12-9-13-22(25)43-4/h8-9,11-14,17,19,26H,10,15-16H2,1-7H3,(H2,30,38,39)/t19-,26+/m0/s1
InChIKeyISZVIRDIPIYTDJ-AFMDSPMNSA-N
MW706.80 g/mol
LogP2.05
Rot. Bonds16

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide (PubChem CID 122702739) has the molecular formula C29H38N8O9S2 and a molecular weight of 706.80 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide
PubChem CID122702739
Molecular FormulaC29H38N8O9S2
Molecular Weight706.80 g/mol
Exact Mass706.22
IUPAC Name(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(N(CCCS(N)(=O)=O)S(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C29H38N8O9S2/c1-18-17-31-24(28(32-18)46-7)26(45-6)19(2)48(40,41)36(15-10-16-47(30,38)39)29-35-34-27(20-11-8-14-23(33-20)44-5)37(29)25-21(42-3)12-9-13-22(25)43-4/h8-9,11-14,17,19,26H,10,15-16H2,1-7H3,(H2,30,38,39)/t19-,26+/m0/s1
InChIKeyISZVIRDIPIYTDJ-AFMDSPMNSA-N
XLogP2.05
TPSA213.07 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide (CID 122702739) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide is COc1cccc(-c2nnc(N(CCCS(N)(=O)=O)S(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide?
The InChIKey is ISZVIRDIPIYTDJ-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H38N8O9S2/c1-18-17-31-24(28(32-18)46-7)26(45-6)19(2)48(40,41)36(15-10-16-47(30,38)39)29-35-34-27(20-11-8-14-23(33-20)44-5)37(29)25-21(42-3)12-9-13-22(25)43-4/h8-9,11-14,17,19,26H,10,15-16H2,1-7H3,(H2,30,38,39)/t19-,26+/m0/s1.
What are the key properties of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide?
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide has a molecular weight of 706.80 g/mol, XLogP of 2.05, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)-N-(3-sulfamoylpropyl)propane-2-sulfonamide is sourced from PubChem (CID 122702739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).