(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid

C22H18N4O7S — CID 135362174

IUPAC(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccc(C45C([C@H]4C(=O)O)[C@H]5C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C22H18N4O7S/c1-11(27)23-14-6-8-15(9-7-14)34(32,33)26-10-16(24-25-26)12-2-4-13(5-3-12)22-17(18(22)20(28)29)19(22)21(30)31/h2-10,17-19H,1H3,(H,23,27)(H,28,29)(H,30,31)/t17?,18-,19-,22?/m0/s1
InChIKeyYETVLOGBFFSVKV-DBAFAGGRSA-N
MW482.47 g/mol
LogP1.42
Rot. Bonds7

About (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid

(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid (PubChem CID 135362174) has the molecular formula C22H18N4O7S and a molecular weight of 482.47 g/mol. Its IUPAC name is (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
PubChem CID135362174
Molecular FormulaC22H18N4O7S
Molecular Weight482.47 g/mol
Exact Mass482.09
IUPAC Name(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccc(C45C([C@H]4C(=O)O)[C@H]5C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C22H18N4O7S/c1-11(27)23-14-6-8-15(9-7-14)34(32,33)26-10-16(24-25-26)12-2-4-13(5-3-12)22-17(18(22)20(28)29)19(22)21(30)31/h2-10,17-19H,1H3,(H,23,27)(H,28,29)(H,30,31)/t17?,18-,19-,22?/m0/s1
InChIKeyYETVLOGBFFSVKV-DBAFAGGRSA-N
XLogP1.42
TPSA168.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid (CID 135362174) is (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid is CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccc(C45C([C@H]4C(=O)O)[C@H]5C(=O)O)cc3)nn2)cc1.
What is the InChIKey of (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The InChIKey is YETVLOGBFFSVKV-DBAFAGGRSA-N. The full InChI is InChI=1S/C22H18N4O7S/c1-11(27)23-14-6-8-15(9-7-14)34(32,33)26-10-16(24-25-26)12-2-4-13(5-3-12)22-17(18(22)20(28)29)19(22)21(30)31/h2-10,17-19H,1H3,(H,23,27)(H,28,29)(H,30,31)/t17?,18-,19-,22?/m0/s1.
What are the key properties of (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid has a molecular weight of 482.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid is sourced from PubChem (CID 135362174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).