N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide

C23H32N2O5S — CID 100501876

IUPACN-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
SMILESCc1cccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O5S/c1-18(2)30-21-12-10-20(11-13-21)25(31(4,27)28)15-6-9-23(26)24-14-16-29-22-8-5-7-19(3)17-22/h5,7-8,10-13,17-18H,6,9,14-16H2,1-4H3,(H,24,26)
InChIKeyVEEYCOWGNZRFRA-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.52
Rot. Bonds12

About N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide

N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide (PubChem CID 100501876) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
PubChem CID100501876
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
SMILESCc1cccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O5S/c1-18(2)30-21-12-10-20(11-13-21)25(31(4,27)28)15-6-9-23(26)24-14-16-29-22-8-5-7-19(3)17-22/h5,7-8,10-13,17-18H,6,9,14-16H2,1-4H3,(H,24,26)
InChIKeyVEEYCOWGNZRFRA-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.52
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

N-[2-(4-ethylphenoxy)ethyl]-4-(N-methylsulfonyl-3-propan-2-yloxyanilino)butanamide
CID 100502728
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100500128
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24552786
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53285359
3-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-prop-2-enylpropanamide
CID 113145047
N-(2-methylpropyl)-3-(N-methylsulfonyl-4-propan-2-yloxyanilino)propanamide
CID 113145049
N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]-2-phenylacetamide
CID 113070755
N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501784
N-(2-ethylhexyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 133202046

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide (CID 100501876) is N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide is Cc1cccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The InChIKey is VEEYCOWGNZRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-18(2)30-21-12-10-20(11-13-21)25(31(4,27)28)15-6-9-23(26)24-14-16-29-22-8-5-7-19(3)17-22/h5,7-8,10-13,17-18H,6,9,14-16H2,1-4H3,(H,24,26).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide is sourced from PubChem (CID 100501876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).