2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide

C25H36N2O4S — CID 30253885

IUPAC2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
SMILESCC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H36N2O4S/c1-19(2)31-23-11-7-9-20(17-23)10-8-16-26-24(28)18-27(32(6,29)30)22-14-12-21(13-15-22)25(3,4)5/h7,9,11-15,17,19H,8,10,16,18H2,1-6H3,(H,26,28)
InChIKeyCOYHGCVGMWABSN-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.29
Rot. Bonds10

About 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide

2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30253885) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
PubChem CID30253885
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
SMILESCC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H36N2O4S/c1-19(2)31-23-11-7-9-20(17-23)10-8-16-26-24(28)18-27(32(6,29)30)22-14-12-21(13-15-22)25(3,4)5/h7,9,11-15,17,19H,8,10,16,18H2,1-6H3,(H,26,28)
InChIKeyCOYHGCVGMWABSN-UHFFFAOYSA-N
XLogP4.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30242392
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-(3-phenylpropyl)acetamide
CID 30271513
N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245426
2-[N-(benzenesulfonyl)anilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30174041
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30219413
N-[1-(4-tert-butylphenyl)ethyl]-2-(N-methylsulfonyl-3-propan-2-yloxyanilino)acetamide
CID 132673941
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 43898327
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30200408
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271635
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30220067

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?
The IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (CID 30253885) is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is CC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?
The InChIKey is COYHGCVGMWABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-19(2)31-23-11-7-9-20(17-23)10-8-16-26-24(28)18-27(32(6,29)30)22-14-12-21(13-15-22)25(3,4)5/h7,9,11-15,17,19H,8,10,16,18H2,1-6H3,(H,26,28).
What are the key properties of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 460.64 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30253885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).