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

C20H28N2O5S — CID 46738317

IUPAC(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCC[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-/m0/s1
InChIKeyATQIMNBARIFWDI-ZVAWYAOSSA-N
MW408.52 g/mol
LogP2.94
Rot. Bonds5

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

(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46738317) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46738317
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCC[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-/m0/s1
InChIKeyATQIMNBARIFWDI-ZVAWYAOSSA-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

2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3158623
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
2-(cyclopentylamino)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17066641
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
(3R)-3-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]piperidine-1,3-dicarboxamide
CID 9086541
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1247054
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 46738317) is (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ATQIMNBARIFWDI-ZVAWYAOSSA-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-/m0/s1.
What are the key properties of (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1S)-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 (1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46738317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).