2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

C28H30ClFN4O5S — CID 42676841

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClFN4O5S/c1-39-19-18-34(40(37,38)24-12-6-21(29)7-13-24)20-27(35)31-22-8-10-23(11-9-22)32-14-16-33(17-15-32)28(36)25-4-2-3-5-26(25)30/h2-13H,14-20H2,1H3,(H,31,35)
InChIKeyNSPLLELHBVWMGO-UHFFFAOYSA-N
MW589.09 g/mol
LogP3.72
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 42676841) has the molecular formula C28H30ClFN4O5S and a molecular weight of 589.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID42676841
Molecular FormulaC28H30ClFN4O5S
Molecular Weight589.09 g/mol
Exact Mass588.16
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClFN4O5S/c1-39-19-18-34(40(37,38)24-12-6-21(29)7-13-24)20-27(35)31-22-8-10-23(11-9-22)32-14-16-33(17-15-32)28(36)25-4-2-3-5-26(25)30/h2-13H,14-20H2,1H3,(H,31,35)
InChIKeyNSPLLELHBVWMGO-UHFFFAOYSA-N
XLogP3.72
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.09
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676358
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 42676850
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 42676849
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 42676781
4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676466
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 83274142
2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4832930
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 42676390
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675184
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3910541
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 42676841) is 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is NSPLLELHBVWMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O5S/c1-39-19-18-34(40(37,38)24-12-6-21(29)7-13-24)20-27(35)31-22-8-10-23(11-9-22)32-14-16-33(17-15-32)28(36)25-4-2-3-5-26(25)30/h2-13H,14-20H2,1H3,(H,31,35).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 589.09 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 42676841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).