cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C19H26N2O5S — CID 1079847

IUPACcis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyWKLJTSBXAWSUKP-SJORKVTESA-N
MW394.49 g/mol
LogP2.69
Rot. Bonds5

About cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1079847) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1079847
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Namecis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyWKLJTSBXAWSUKP-SJORKVTESA-N
XLogP2.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Acetamidophenyl)sulfonamido)cyclohexane-1-carboxylic acid
CID 788631
N-[4-(piperidin-1-ylsulfonyl)phenyl]cyclohexanecarboxamide
CID 1013273
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-[(4-Methylpiperidin-1-yl)sulfonyl]anilino}carbonyl)cyclohexanecarboxylic acid
CID 1079853
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-[(3,5-Dimethylanilino)sulfonyl]anilino}carbonyl)cyclohexanecarboxylic acid
CID 3605725
2-[(4-{[Benzyl(methyl)amino]sulfonyl}anilino)carbonyl]benzoic acid
CID 1014268
2-[(4-{[Benzyl(methyl)amino]sulfonyl}anilino)carbonyl]cyclohexanecarboxylic acid
CID 4577795

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 1079847) is cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WKLJTSBXAWSUKP-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 2.69, 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-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1079847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).