(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate

C33H27N3O5S2 — CID 11828185

IUPAC(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2nnc(-c3ccc4c(c3)Sc3ccccc3O4)cc2Cc2ccccc2)cc1
InChIInChI=1S/C33H27N3O5S2/c1-21-12-15-26(16-13-21)43(38,39)36-22(2)33(37)41-32-25(18-23-8-4-3-5-9-23)19-27(34-35-32)24-14-17-29-31(20-24)42-30-11-7-6-10-28(30)40-29/h3-17,19-20,22,36H,18H2,1-2H3
InChIKeyGZVQKQICPGGQEO-UHFFFAOYSA-N
MW609.73 g/mol
LogP6.57
Rot. Bonds8

About (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate

(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 11828185) has the molecular formula C33H27N3O5S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID11828185
Molecular FormulaC33H27N3O5S2
Molecular Weight609.73 g/mol
Exact Mass609.14
IUPAC Name(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2nnc(-c3ccc4c(c3)Sc3ccccc3O4)cc2Cc2ccccc2)cc1
InChIInChI=1S/C33H27N3O5S2/c1-21-12-15-26(16-13-21)43(38,39)36-22(2)33(37)41-32-25(18-23-8-4-3-5-9-23)19-27(34-35-32)24-14-17-29-31(20-24)42-30-11-7-6-10-28(30)40-29/h3-17,19-20,22,36H,18H2,1-2H3
InChIKeyGZVQKQICPGGQEO-UHFFFAOYSA-N
XLogP6.57
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70493297
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4227873
[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 73456067
N-hydroxy-2-(phenoxathiin-2-ylsulfonylamino)-2-phenylacetamide
CID 23297849
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate (CID 11828185) is (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2nnc(-c3ccc4c(c3)Sc3ccccc3O4)cc2Cc2ccccc2)cc1.
What is the InChIKey of (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is GZVQKQICPGGQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5S2/c1-21-12-15-26(16-13-21)43(38,39)36-22(2)33(37)41-32-25(18-23-8-4-3-5-9-23)19-27(34-35-32)24-14-17-29-31(20-24)42-30-11-7-6-10-28(30)40-29/h3-17,19-20,22,36H,18H2,1-2H3.
What are the key properties of (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 609.73 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11828185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).