cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C22H26N4O5S — CID 58703249

IUPACcis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H26N4O5S/c1-16-19(17-8-4-2-5-9-17)22(16,20(27)28)24-32(30,31)26-14-12-25(13-15-26)21(29)23-18-10-6-3-7-11-18/h2-11,16,19,24H,12-15H2,1H3,(H,23,29)(H,27,28)/t16-,19?,22-/m0/s1
InChIKeyLIKDWHIJXVRIPK-WFSJFSNBSA-N
MW458.54 g/mol
LogP1.93
Rot. Bonds6

About cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 58703249) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID58703249
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Namecis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H26N4O5S/c1-16-19(17-8-4-2-5-9-17)22(16,20(27)28)24-32(30,31)26-14-12-25(13-15-26)21(29)23-18-10-6-3-7-11-18/h2-11,16,19,24H,12-15H2,1H3,(H,23,29)(H,27,28)/t16-,19?,22-/m0/s1
InChIKeyLIKDWHIJXVRIPK-WFSJFSNBSA-N
XLogP1.93
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

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CID 70897945
trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70898034
(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
(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
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 58703249) is cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is LIKDWHIJXVRIPK-WFSJFSNBSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-16-19(17-8-4-2-5-9-17)22(16,20(27)28)24-32(30,31)26-14-12-25(13-15-26)21(29)23-18-10-6-3-7-11-18/h2-11,16,19,24H,12-15H2,1H3,(H,23,29)(H,27,28)/t16-,19?,22-/m0/s1.
What are the key properties of cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58703249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).