2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H28ClN3O4S2 — CID 24685827

IUPAC2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN3O4S2/c1-3-29(26,27)23-11-8-14(9-12-23)21-19(25)17(10-13-28-2)22-18(24)15-6-4-5-7-16(15)20/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIKRZBTXNGVHMEC-UHFFFAOYSA-N
MW462.04 g/mol
LogP2.12
Rot. Bonds9

About 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 24685827) has the molecular formula C19H28ClN3O4S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID24685827
Molecular FormulaC19H28ClN3O4S2
Molecular Weight462.04 g/mol
Exact Mass461.12
IUPAC Name2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN3O4S2/c1-3-29(26,27)23-11-8-14(9-12-23)21-19(25)17(10-13-28-2)22-18(24)15-6-4-5-7-16(15)20/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIKRZBTXNGVHMEC-UHFFFAOYSA-N
XLogP2.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
CID 55727911
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42910422
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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CID 55621795
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[3-oxo-1-phenyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]propyl]benzamide
CID 55694840
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 24685827) is 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCS(=O)(=O)N1CCC(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is IKRZBTXNGVHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4S2/c1-3-29(26,27)23-11-8-14(9-12-23)21-19(25)17(10-13-28-2)22-18(24)15-6-4-5-7-16(15)20/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 462.04 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24685827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).