N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide

C25H27ClN2O4S — CID 100503199

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H27ClN2O4S/c1-33(30,31)28(23-10-5-6-11-24(23)32-22-8-3-2-4-9-22)19-7-12-25(29)27-18-17-20-13-15-21(26)16-14-20/h2-6,8-11,13-16H,7,12,17-19H2,1H3,(H,27,29)
InChIKeyVNCXSLVABBBAAA-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.04
Rot. Bonds11

About N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide

N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide (PubChem CID 100503199) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
PubChem CID100503199
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H27ClN2O4S/c1-33(30,31)28(23-10-5-6-11-24(23)32-22-8-3-2-4-9-22)19-7-12-25(29)27-18-17-20-13-15-21(26)16-14-20/h2-6,8-11,13-16H,7,12,17-19H2,1H3,(H,27,29)
InChIKeyVNCXSLVABBBAAA-UHFFFAOYSA-N
XLogP5.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N-methylsulfonyl-2-phenoxyanilino)-N-(2-phenylpropyl)butanamide
CID 133202056
3-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143427
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
N-[2-(dimethylamino)ethyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30271957
N-(2-methoxyethyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288570
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143992
N-[2-(4-chlorophenyl)ethyl]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151847
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide
CID 100504848
N-ethyl-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30255339
N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
CID 100503541
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3700532
3-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113143798

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide (CID 100503199) is N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide is CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The InChIKey is VNCXSLVABBBAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-33(30,31)28(23-10-5-6-11-24(23)32-22-8-3-2-4-9-22)19-7-12-25(29)27-18-17-20-13-15-21(26)16-14-20/h2-6,8-11,13-16H,7,12,17-19H2,1H3,(H,27,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide has a molecular weight of 487.02 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide is sourced from PubChem (CID 100503199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).