4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide

C20H24Cl2N2O5S — CID 100500128

IUPAC4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
SMILESCOc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O5S/c1-28-16-5-3-6-17(14-16)29-12-10-23-20(25)7-4-11-24(30(2,26)27)15-8-9-18(21)19(22)13-15/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,23,25)
InChIKeyVMZQWMWZQMXIBA-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.74
Rot. Bonds11

About 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide

4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide (PubChem CID 100500128) has the molecular formula C20H24Cl2N2O5S and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
PubChem CID100500128
Molecular FormulaC20H24Cl2N2O5S
Molecular Weight475.39 g/mol
Exact Mass474.08
IUPAC Name4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
SMILESCOc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O5S/c1-28-16-5-3-6-17(14-16)29-12-10-23-20(25)7-4-11-24(30(2,26)27)15-8-9-18(21)19(22)13-15/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,23,25)
InChIKeyVMZQWMWZQMXIBA-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100500855
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501876
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
N-[2-(4-ethylphenoxy)ethyl]-4-(N-methylsulfonyl-3-propan-2-yloxyanilino)butanamide
CID 100502728
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100671561
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenoxy)butanamide
CID 110486942
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide
CID 100500066
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132744122

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The IUPAC name of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide (CID 100500128) is 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The canonical SMILES for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide is COc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The InChIKey is VMZQWMWZQMXIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O5S/c1-28-16-5-3-6-17(14-16)29-12-10-23-20(25)7-4-11-24(30(2,26)27)15-8-9-18(21)19(22)13-15/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,23,25).
What are the key properties of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide has a molecular weight of 475.39 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide is sourced from PubChem (CID 100500128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).