cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H28N2O5S — CID 1079853

IUPACcis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C20H28N2O5S/c1-14-10-12-22(13-11-14)28(26,27)16-8-6-15(7-9-16)21-19(23)17-4-2-3-5-18(17)20(24)25/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyATQIMNBARIFWDI-MSOLQXFVSA-N
MW408.52 g/mol
LogP2.94
Rot. Bonds5

About cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1079853) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1079853
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namecis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C20H28N2O5S/c1-14-10-12-22(13-11-14)28(26,27)16-8-6-15(7-9-16)21-19(23)17-4-2-3-5-18(17)20(24)25/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyATQIMNBARIFWDI-MSOLQXFVSA-N
XLogP2.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[4-(Acetylamino)phenyl]sulfonyl}piperidine-3-carboxylic acid
CID 2770164
1-((4-Acetamidophenyl)sulfonamido)cyclohexane-1-carboxylic acid
CID 788631
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 1071416
3-({4-[(Acetylamino)sulfonyl]anilino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3679306
1-(4-Acetylamino-benzenesulfonyl)-piperidine-4-carboxylic acid
CID 788623
3-((4-Sulfamoylphenyl)carbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133135
ethyl (1S,3R)-3-({[4-(acetylamino)phenyl]sulfonyl}amino)cyclohexanecarboxylate
CID 657995
2-{[4-(Piperidin-1-ylsulfonyl)anilino]carbonyl}cyclohexanecarboxylic acid
CID 1079847
6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid
CID 2971528
3-(4-Acetylamino-benzenesulfonylamino)-cyclohexanecarboxylic acid ethyl ester
CID 3112773
2-((4-(n-(3,5-Dimethylphenyl)sulfamoyl)phenyl)carbamoyl)cyclohexane-1-carboxylic acid
CID 3605725

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1079853) is cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ATQIMNBARIFWDI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-14-10-12-22(13-11-14)28(26,27)16-8-6-15(7-9-16)21-19(23)17-4-2-3-5-18(17)20(24)25/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)(H,24,25)/t17-,18+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1079853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).