2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

C27H29ClFN3O3S — CID 43899258

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H29ClFN3O3S/c1-20(21-10-12-22(13-11-21)31-16-6-3-7-17-31)30-27(33)19-32(23-14-15-26(29)25(28)18-23)36(34,35)24-8-4-2-5-9-24/h2,4-5,8-15,18,20H,3,6-7,16-17,19H2,1H3,(H,30,33)
InChIKeyGIMSYCQEHPRAJJ-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.54
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43899258) has the molecular formula C27H29ClFN3O3S and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
PubChem CID43899258
Molecular FormulaC27H29ClFN3O3S
Molecular Weight530.07 g/mol
Exact Mass529.16
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H29ClFN3O3S/c1-20(21-10-12-22(13-11-21)31-16-6-3-7-17-31)30-27(33)19-32(23-14-15-26(29)25(28)18-23)36(34,35)24-8-4-2-5-9-24/h2,4-5,8-15,18,20H,3,6-7,16-17,19H2,1H3,(H,30,33)
InChIKeyGIMSYCQEHPRAJJ-UHFFFAOYSA-N
XLogP5.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43897263
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43898723
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892474
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43892446
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892552
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
CID 124561214
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902194
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 53281411
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892124

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (CID 43899258) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is CC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is GIMSYCQEHPRAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O3S/c1-20(21-10-12-22(13-11-21)31-16-6-3-7-17-31)30-27(33)19-32(23-14-15-26(29)25(28)18-23)36(34,35)24-8-4-2-5-9-24/h2,4-5,8-15,18,20H,3,6-7,16-17,19H2,1H3,(H,30,33).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 530.07 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43899258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).