5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide

C22H33ClN4O4S2 — CID 59660712

IUPAC5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)NC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C22H33ClN4O4S2/c1-31-20-8-7-17(23)15-19(20)21(28)24-12-9-16-10-13-27(14-11-16)33(29,30)26-22(32)25-18-5-3-2-4-6-18/h7-8,15-16,18H,2-6,9-14H2,1H3,(H,24,28)(H2,25,26,32)
InChIKeyIZUVIPXSKRTQLN-UHFFFAOYSA-N
MW517.12 g/mol
LogP3.22
Rot. Bonds8

About 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide

5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide (PubChem CID 59660712) has the molecular formula C22H33ClN4O4S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
PubChem CID59660712
Molecular FormulaC22H33ClN4O4S2
Molecular Weight517.12 g/mol
Exact Mass516.16
IUPAC Name5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)NC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C22H33ClN4O4S2/c1-31-20-8-7-17(23)15-19(20)21(28)24-12-9-16-10-13-27(14-11-16)33(29,30)26-22(32)25-18-5-3-2-4-6-18/h7-8,15-16,18H,2-6,9-14H2,1H3,(H,24,28)(H2,25,26,32)
InChIKeyIZUVIPXSKRTQLN-UHFFFAOYSA-N
XLogP3.22
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.12
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
CID 59660711
5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate
CID 90680109
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
N-cycloheptyl-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591241
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
N-[2-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]ethyl]-5-chloro-2-methoxybenzamide
CID 171692060
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
N-(azetidin-3-yl)-5-chloro-2-methoxybenzamide
CID 66186533
5-chloro-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108552297
N-(2-cyclobutylethyl)-2-methoxy-5-sulfamoylbenzamide
CID 115687261

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide (CID 59660712) is 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)NC(=S)NC2CCCCC2)CC1.
What is the InChIKey of 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The InChIKey is IZUVIPXSKRTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O4S2/c1-31-20-8-7-17(23)15-19(20)21(28)24-12-9-16-10-13-27(14-11-16)33(29,30)26-22(32)25-18-5-3-2-4-6-18/h7-8,15-16,18H,2-6,9-14H2,1H3,(H,24,28)(H2,25,26,32).
What are the key properties of 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide has a molecular weight of 517.12 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 59660712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).