N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C23H26ClN3O4S — CID 71451231

IUPACN-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C23H26ClN3O4S/c1-2-22(28)26-20-11-14-27(15-12-20)32(30,31)21-8-6-18(7-9-21)23(29)25-13-10-17-4-3-5-19(24)16-17/h2-9,16,20H,1,10-15H2,(H,25,29)(H,26,28)
InChIKeyPYLMYKGXLKOZHB-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71451231) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71451231
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C23H26ClN3O4S/c1-2-22(28)26-20-11-14-27(15-12-20)32(30,31)21-8-6-18(7-9-21)23(29)25-13-10-17-4-3-5-19(24)16-17/h2-9,16,20H,1,10-15H2,(H,25,29)(H,26,28)
InChIKeyPYLMYKGXLKOZHB-UHFFFAOYSA-N
XLogP2.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(((2S)-1-((3R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-(methylsulfonyl)benzamide
CID 42608447
Isomerase, glucose
CID 1151718
N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076675
4-Chloro-N-(5-sulfamoyl-indan-2-yl)-benzamide
CID 44395685
2-(4-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346695
4-sulfamoyl-N-(2-(4-sulfamoylphenyl)ethyl)benzamide
CID 10385283
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134158397
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794
4-[4-(2-Chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
CID 155937511
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127096
2-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 3970972

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71451231) is N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is PYLMYKGXLKOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-2-22(28)26-20-11-14-27(15-12-20)32(30,31)21-8-6-18(7-9-21)23(29)25-13-10-17-4-3-5-19(24)16-17/h2-9,16,20H,1,10-15H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 476.00 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).