(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)propane-2-sulfonamide;propane-1-sulfonamide

C29H40N8O9S2 — CID 122701861

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)propane-2-sulfonamide;propane-1-sulfonamide
SMILESCCCS(N)(=O)=O.COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H31N7O7S.C3H9NO2S/c1-15-14-27-21(25(28-15)40-7)23(39-6)16(2)41(34,35)32-26-31-30-24(17-10-8-13-20(29-17)38-5)33(26)22-18(36-3)11-9-12-19(22)37-4;1-2-3-7(4,5)6/h8-14,16,23H,1-7H3,(H,31,32);2-3H2,1H3,(H2,4,5,6)/t16-,23+;/m0./s1
InChIKeyJGDXDFDSHFMADK-VPRXFHPJSA-N
MW708.82 g/mol
LogP2.66
Rot. Bonds14

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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-sulfonamide (PubChem CID 122701861) has the molecular formula C29H40N8O9S2 and a molecular weight of 708.82 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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-sulfonamide
PubChem CID122701861
Molecular FormulaC29H40N8O9S2
Molecular Weight708.82 g/mol
Exact Mass708.24
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)propane-2-sulfonamide;propane-1-sulfonamide
SMILESCCCS(N)(=O)=O.COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H31N7O7S.C3H9NO2S/c1-15-14-27-21(25(28-15)40-7)23(39-6)16(2)41(34,35)32-26-31-30-24(17-10-8-13-20(29-17)38-5)33(26)22-18(36-3)11-9-12-19(22)37-4;1-2-3-7(4,5)6/h8-14,16,23H,1-7H3,(H,31,32);2-3H2,1H3,(H2,4,5,6)/t16-,23+;/m0./s1
InChIKeyJGDXDFDSHFMADK-VPRXFHPJSA-N
XLogP2.66
TPSA221.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 52.66
H-Bond Donors ≤ 52
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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-sulfonamide (CID 122701861) 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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-sulfonamide is CCCS(N)(=O)=O.COc1cccc(-c2nnc(NS(=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)propane-2-sulfonamide;propane-1-sulfonamide?
The InChIKey is JGDXDFDSHFMADK-VPRXFHPJSA-N. The full InChI is InChI=1S/C26H31N7O7S.C3H9NO2S/c1-15-14-27-21(25(28-15)40-7)23(39-6)16(2)41(34,35)32-26-31-30-24(17-10-8-13-20(29-17)38-5)33(26)22-18(36-3)11-9-12-19(22)37-4;1-2-3-7(4,5)6/h8-14,16,23H,1-7H3,(H,31,32);2-3H2,1H3,(H2,4,5,6)/t16-,23+;/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)propane-2-sulfonamide;propane-1-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)propane-2-sulfonamide;propane-1-sulfonamide has a molecular weight of 708.82 g/mol, XLogP of 2.66, 14 rotatable bonds, 2 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)propane-2-sulfonamide;propane-1-sulfonamide is sourced from PubChem (CID 122701861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).