trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C21H18N4O5S2 — CID 59692575

IUPACtrans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc3nnn(O)c3c2)s1)C(=O)O
InChIInChI=1S/C21H18N4O5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(26)27)23-32(29,30)18-10-9-17(31-18)13-7-8-15-16(11-13)25(28)24-22-15/h2-11,23,28H,12H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyGOTHKEHRHCKICJ-NHCUHLMSSA-N
MW470.53 g/mol
LogP2.86
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692575) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692575
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Nametrans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc3nnn(O)c3c2)s1)C(=O)O
InChIInChI=1S/C21H18N4O5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(26)27)23-32(29,30)18-10-9-17(31-18)13-7-8-15-16(11-13)25(28)24-22-15/h2-11,23,28H,12H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyGOTHKEHRHCKICJ-NHCUHLMSSA-N
XLogP2.86
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692575) is trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc3nnn(O)c3c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is GOTHKEHRHCKICJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(26)27)23-32(29,30)18-10-9-17(31-18)13-7-8-15-16(11-13)25(28)24-22-15/h2-11,23,28H,12H2,1H3,(H,26,27)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(3-hydroxybenzotriazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).