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

C18H27ClN4O4S2 — CID 59660711

IUPAC5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
SMILESCCNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C18H27ClN4O4S2/c1-3-20-18(28)22-29(25,26)23-10-7-13(8-11-23)6-9-21-17(24)15-12-14(19)4-5-16(15)27-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,21,24)(H2,20,22,28)
InChIKeyBNZBNPUCARPXFY-UHFFFAOYSA-N
MW463.03 g/mol
LogP1.91
Rot. Bonds8

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

5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide (PubChem CID 59660711) has the molecular formula C18H27ClN4O4S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
PubChem CID59660711
Molecular FormulaC18H27ClN4O4S2
Molecular Weight463.03 g/mol
Exact Mass462.12
IUPAC Name5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
SMILESCCNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C18H27ClN4O4S2/c1-3-20-18(28)22-29(25,26)23-10-7-13(8-11-23)6-9-21-17(24)15-12-14(19)4-5-16(15)27-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,21,24)(H2,20,22,28)
InChIKeyBNZBNPUCARPXFY-UHFFFAOYSA-N
XLogP1.91
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 51.91
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-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
CID 59660712
5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate
CID 90680109
N-[2-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]ethyl]-5-chloro-2-methoxybenzamide
CID 171692060
5-chloro-N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-methoxybenzamide
CID 108540892
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
N-(2-cyclobutylethyl)-2-methoxy-5-sulfamoylbenzamide
CID 115687261
4-chloro-2-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
CID 56716852
5-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 82994768
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide (CID 59660711) is 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide is CCNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
The InChIKey is BNZBNPUCARPXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O4S2/c1-3-20-18(28)22-29(25,26)23-10-7-13(8-11-23)6-9-21-17(24)15-12-14(19)4-5-16(15)27-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,21,24)(H2,20,22,28).
What are the key properties of 5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide?
5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide has a molecular weight of 463.03 g/mol, XLogP of 1.91, 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-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 59660711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).