N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C21H25Cl3N2O4S — CID 30245426

IUPACN-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCC(C)Oc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C21H25Cl3N2O4S/c1-14(2)30-16-8-4-6-15(10-16)7-5-9-25-21(27)13-26(31(3,28)29)20-12-18(23)17(22)11-19(20)24/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,25,27)
InChIKeyXLIKEJCCKOWIHU-UHFFFAOYSA-N
MW507.87 g/mol
LogP4.95
Rot. Bonds10

About N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30245426) has the molecular formula C21H25Cl3N2O4S and a molecular weight of 507.87 g/mol. Its IUPAC name is N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID30245426
Molecular FormulaC21H25Cl3N2O4S
Molecular Weight507.87 g/mol
Exact Mass506.06
IUPAC NameN-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCC(C)Oc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C21H25Cl3N2O4S/c1-14(2)30-16-8-4-6-15(10-16)7-5-9-25-21(27)13-26(31(3,28)29)20-12-18(23)17(22)11-19(20)24/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,25,27)
InChIKeyXLIKEJCCKOWIHU-UHFFFAOYSA-N
XLogP4.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245413
N-[(3-propan-2-yloxyphenyl)methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245383
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30200408
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30242392
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30253885
2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30223937
2-[N-(benzenesulfonyl)anilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30174041
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-(3-phenylpropyl)acetamide
CID 30271513
N-[2-(4-methoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 2229213
3-(2,6-dichlorophenyl)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
CID 100603157
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30218429
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30222547

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 30245426) is N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is CC(C)Oc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is XLIKEJCCKOWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N2O4S/c1-14(2)30-16-8-4-6-15(10-16)7-5-9-25-21(27)13-26(31(3,28)29)20-12-18(23)17(22)11-19(20)24/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,25,27).
What are the key properties of N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 507.87 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).