cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C21H19ClN2O4S2 — CID 59692655

IUPACcis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)c(N)c2)s1)C(=O)O
InChIInChI=1S/C21H19ClN2O4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)14-7-8-15(22)16(23)11-14/h2-12,19,24H,23H2,1H3,(H,25,26)/t12?,19-,21-/m0/s1
InChIKeyRHQOMJMLOXEZSS-OKKQHEJSSA-N
MW462.98 g/mol
LogP4.19
Rot. Bonds6

About cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692655) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID59692655
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Namecis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)c(N)c2)s1)C(=O)O
InChIInChI=1S/C21H19ClN2O4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)14-7-8-15(22)16(23)11-14/h2-12,19,24H,23H2,1H3,(H,25,26)/t12?,19-,21-/m0/s1
InChIKeyRHQOMJMLOXEZSS-OKKQHEJSSA-N
XLogP4.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.19
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 cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 59692655) is cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)c(N)c2)s1)C(=O)O.
What is the InChIKey of cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RHQOMJMLOXEZSS-OKKQHEJSSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)14-7-8-15(22)16(23)11-14/h2-12,19,24H,23H2,1H3,(H,25,26)/t12?,19-,21-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 462.98 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[5-(3-amino-4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).