cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C21H23ClFN3O4S — CID 59692940

IUPACcis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C21H23ClFN3O4S/c1-14-19(15-5-3-2-4-6-15)21(14,20(27)28)24-31(29,30)26-11-9-25(10-12-26)16-7-8-17(22)18(23)13-16/h2-8,13-14,19,24H,9-12H2,1H3,(H,27,28)/t14?,19-,21-/m0/s1
InChIKeyCEPBZWIVQWHFPQ-CHOYDLAGSA-N
MW467.95 g/mol
LogP2.69
Rot. Bonds6

About cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692940) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID59692940
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC Namecis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C21H23ClFN3O4S/c1-14-19(15-5-3-2-4-6-15)21(14,20(27)28)24-31(29,30)26-11-9-25(10-12-26)16-7-8-17(22)18(23)13-16/h2-8,13-14,19,24H,9-12H2,1H3,(H,27,28)/t14?,19-,21-/m0/s1
InChIKeyCEPBZWIVQWHFPQ-CHOYDLAGSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897945
trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70898034
cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692900
trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70898003
(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524209
(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 52951592
(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 155312513
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897992
2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11190586
methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160897341
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 59692940) is cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1)C(=O)O.
What is the InChIKey of cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is CEPBZWIVQWHFPQ-CHOYDLAGSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c1-14-19(15-5-3-2-4-6-15)21(14,20(27)28)24-31(29,30)26-11-9-25(10-12-26)16-7-8-17(22)18(23)13-16/h2-8,13-14,19,24H,9-12H2,1H3,(H,27,28)/t14?,19-,21-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 467.95 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).