N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide

C24H23ClN4O4S — CID 149151874

IUPACN-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C24H23ClN4O4S/c1-16(30)27-23(26)17-2-4-18(5-3-17)24(31)28-10-12-29(13-11-28)34(32,33)22-9-7-19-14-21(25)8-6-20(19)15-22/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30)
InChIKeyWWCMDOJWDCFIIB-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.10
Rot. Bonds4

About N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide

N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide (PubChem CID 149151874) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
PubChem CID149151874
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC NameN-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C24H23ClN4O4S/c1-16(30)27-23(26)17-2-4-18(5-3-17)24(31)28-10-12-29(13-11-28)34(32,33)22-9-7-19-14-21(25)8-6-20(19)15-22/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30)
InChIKeyWWCMDOJWDCFIIB-UHFFFAOYSA-N
XLogP3.10
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
CID 22628091
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173183818
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methanone;hydrochloride
CID 22709763
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 70278809
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
CID 22711111
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboximidamide
CID 22628232

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide?
The IUPAC name of N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide (CID 149151874) is N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide.
What is the SMILES notation for N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide?
The canonical SMILES for N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide is [H]/N=C(\NC(C)=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide?
The InChIKey is WWCMDOJWDCFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-16(30)27-23(26)17-2-4-18(5-3-17)24(31)28-10-12-29(13-11-28)34(32,33)22-9-7-19-14-21(25)8-6-20(19)15-22/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30).
What are the key properties of N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide?
N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide has a molecular weight of 498.99 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide is sourced from PubChem (CID 149151874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).