N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide

C22H32N4O5S2 — CID 20504604

IUPACN-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NSC3CCCCC3)cc2)C(=O)C1
InChIInChI=1S/C22H32N4O5S2/c1-16-12-14-26(20(27)15-16)22(29)23-13-11-17-7-9-19(10-8-17)33(30,31)25-21(28)24-32-18-5-3-2-4-6-18/h7-10,16,18H,2-6,11-15H2,1H3,(H,23,29)(H2,24,25,28)
InChIKeyARNHPAORRQXAII-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide

N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide (PubChem CID 20504604) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide
PubChem CID20504604
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC NameN-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NSC3CCCCC3)cc2)C(=O)C1
InChIInChI=1S/C22H32N4O5S2/c1-16-12-14-26(20(27)15-16)22(29)23-13-11-17-7-9-19(10-8-17)33(30,31)25-21(28)24-32-18-5-3-2-4-6-18/h7-10,16,18H,2-6,11-15H2,1H3,(H,23,29)(H2,24,25,28)
InChIKeyARNHPAORRQXAII-UHFFFAOYSA-N
XLogP3.17
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid
CID 20504599
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]hexanamide
CID 21389065
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 56638621
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]-3-phenylpropanamide
CID 21389104
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-6-oxo-4H-thieno[2,3-c]pyrrole-5-carboxamide
CID 56613543
N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 21162325
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 10346554
3-phenyl-N-[2-[4-(piperidin-1-ylcarbamoylsulfamoyl)phenyl]ethyl]propanamide
CID 21389041
N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 70578684
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide?
The IUPAC name of N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide (CID 20504604) is N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide?
The canonical SMILES for N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide is CC1CCN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NSC3CCCCC3)cc2)C(=O)C1.
What is the InChIKey of N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide?
The InChIKey is ARNHPAORRQXAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c1-16-12-14-26(20(27)15-16)22(29)23-13-11-17-7-9-19(10-8-17)33(30,31)25-21(28)24-32-18-5-3-2-4-6-18/h7-10,16,18H,2-6,11-15H2,1H3,(H,23,29)(H2,24,25,28).
What are the key properties of N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide?
N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexylsulfanylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-2-oxopiperidine-1-carboxamide is sourced from PubChem (CID 20504604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).