4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

C23H28N2O6S — CID 142186036

IUPAC4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1
InChIInChI=1S/C23H28N2O6S/c1-17-4-2-5-18(16-17)25-21(26)6-3-13-31-19-7-9-20(10-8-19)32(28,29)23(22(24)27)11-14-30-15-12-23/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,24,27)(H,25,26)
InChIKeyBAHJJTNYWKZLSM-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.60
Rot. Bonds9

About 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142186036) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142186036
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1
InChIInChI=1S/C23H28N2O6S/c1-17-4-2-5-18(16-17)25-21(26)6-3-13-31-19-7-9-20(10-8-19)32(28,29)23(22(24)27)11-14-30-15-12-23/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,24,27)(H,25,26)
InChIKeyBAHJJTNYWKZLSM-UHFFFAOYSA-N
XLogP2.60
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620705
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[2-(3-phenylphenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 158147702
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895923
4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142186036) is 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is Cc1cccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is BAHJJTNYWKZLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-17-4-2-5-18(16-17)25-21(26)6-3-13-31-19-7-9-20(10-8-19)32(28,29)23(22(24)27)11-14-30-15-12-23/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142186036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).