cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C20H25N3O6S — CID 68680085

IUPACcis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H25N3O6S/c1-13-6-8-14(9-7-13)30(28,29)23-11-10-21-19(25)17(23)12-18(24)22-16-5-3-2-4-15(16)20(26)27/h6-11,15-17H,2-5,12H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,17+/m0/s1
InChIKeyAFQAKVNESNPDFU-GVDBMIGSSA-N
MW435.50 g/mol
LogP1.11
Rot. Bonds6

About cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 68680085) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID68680085
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namecis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H25N3O6S/c1-13-6-8-14(9-7-13)30(28,29)23-11-10-21-19(25)17(23)12-18(24)22-16-5-3-2-4-15(16)20(26)27/h6-11,15-17H,2-5,12H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,17+/m0/s1
InChIKeyAFQAKVNESNPDFU-GVDBMIGSSA-N
XLogP1.11
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 68680085) is cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AFQAKVNESNPDFU-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13-6-8-14(9-7-13)30(28,29)23-11-10-21-19(25)17(23)12-18(24)22-16-5-3-2-4-15(16)20(26)27/h6-11,15-17H,2-5,12H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,17+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68680085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).