N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide

C19H30ClN3O3S — CID 86936966

IUPACN-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C19H30ClN3O3S/c1-4-5-6-14-27(25,26)23-12-10-22(11-13-23)16(3)19(24)21-18-9-7-8-17(20)15(18)2/h7-9,16H,4-6,10-14H2,1-3H3,(H,21,24)
InChIKeyAXMWPKUHVAFCAG-UHFFFAOYSA-N
MW415.99 g/mol
LogP3.11
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide

N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide (PubChem CID 86936966) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
PubChem CID86936966
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C19H30ClN3O3S/c1-4-5-6-14-27(25,26)23-12-10-22(11-13-23)16(3)19(24)21-18-9-7-8-17(20)15(18)2/h7-9,16H,4-6,10-14H2,1-3H3,(H,21,24)
InChIKeyAXMWPKUHVAFCAG-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 46563154
N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
CID 86936900
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
1-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443547
(2R)-N-(3-chloro-2-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430806
(2S)-N-(3-chloro-2-methylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]propanamide
CID 30740476
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30724631
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 55682346
N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide
CID 86936983
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46630775
N-(3-chloro-2-methylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880139
N-benzyl-1-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25494160

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide (CID 86936966) is N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide is CCCCCS(=O)(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is AXMWPKUHVAFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O3S/c1-4-5-6-14-27(25,26)23-12-10-22(11-13-23)16(3)19(24)21-18-9-7-8-17(20)15(18)2/h7-9,16H,4-6,10-14H2,1-3H3,(H,21,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 415.99 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 86936966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).