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

C21H20N2O4S2 — CID 59692596

IUPACtrans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(N)c2)s1)C(=O)O
InChIInChI=1S/C21H20N2O4S2/c1-20(15-7-3-2-4-8-15)13-21(20,19(24)25)23-29(26,27)18-11-10-17(28-18)14-6-5-9-16(22)12-14/h2-12,23H,13,22H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyQCVSHVCNTLBCBG-NHCUHLMSSA-N
MW428.54 g/mol
LogP3.46
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692596) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692596
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Nametrans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(N)c2)s1)C(=O)O
InChIInChI=1S/C21H20N2O4S2/c1-20(15-7-3-2-4-8-15)13-21(20,19(24)25)23-29(26,27)18-11-10-17(28-18)14-6-5-9-16(22)12-14/h2-12,23H,13,22H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyQCVSHVCNTLBCBG-NHCUHLMSSA-N
XLogP3.46
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692596) is trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(N)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is QCVSHVCNTLBCBG-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-20(15-7-3-2-4-8-15)13-21(20,19(24)25)23-29(26,27)18-11-10-17(28-18)14-6-5-9-16(22)12-14/h2-12,23H,13,22H2,1H3,(H,24,25)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 428.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).