2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide

C30H38Cl3N3O4S — CID 66703118

IUPAC2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
SMILESO=C(COCCN(C1CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NC1CCC(C(c2ccccc2)N2CCCC2)CC1
InChIInChI=1S/C30H38Cl3N3O4S/c31-23-18-26(32)30(27(33)19-23)41(38,39)36(25-12-13-25)16-17-40-20-28(37)34-24-10-8-22(9-11-24)29(35-14-4-5-15-35)21-6-2-1-3-7-21/h1-3,6-7,18-19,22,24-25,29H,4-5,8-17,20H2,(H,34,37)
InChIKeyYIGFSFFZMDQYRM-UHFFFAOYSA-N
MW643.08 g/mol
LogP6.33
Rot. Bonds12

About 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide

2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide (PubChem CID 66703118) has the molecular formula C30H38Cl3N3O4S and a molecular weight of 643.08 g/mol. Its IUPAC name is 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
PubChem CID66703118
Molecular FormulaC30H38Cl3N3O4S
Molecular Weight643.08 g/mol
Exact Mass641.16
IUPAC Name2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
SMILESO=C(COCCN(C1CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NC1CCC(C(c2ccccc2)N2CCCC2)CC1
InChIInChI=1S/C30H38Cl3N3O4S/c31-23-18-26(32)30(27(33)19-23)41(38,39)36(25-12-13-25)16-17-40-20-28(37)34-24-10-8-22(9-11-24)29(35-14-4-5-15-35)21-6-2-1-3-7-21/h1-3,6-7,18-19,22,24-25,29H,4-5,8-17,20H2,(H,34,37)
InChIKeyYIGFSFFZMDQYRM-UHFFFAOYSA-N
XLogP6.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.08
LogP ≤ 56.33
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

2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
CID 66703418
2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
CID 66755827
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703485
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703448
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide
CID 66703346
ethyl 2-[2-[(2-chloro-6-methylphenyl)sulfonyl-cyclopropylamino]ethoxy]acetate
CID 143873808
2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 25106274
2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
CID 87115781
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 66702944
2-(2,4-dichlorophenoxy)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8798727
N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703472
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66703001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide (CID 66703118) is 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide is O=C(COCCN(C1CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)NC1CCC(C(c2ccccc2)N2CCCC2)CC1.
What is the InChIKey of 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide?
The InChIKey is YIGFSFFZMDQYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl3N3O4S/c31-23-18-26(32)30(27(33)19-23)41(38,39)36(25-12-13-25)16-17-40-20-28(37)34-24-10-8-22(9-11-24)29(35-14-4-5-15-35)21-6-2-1-3-7-21/h1-3,6-7,18-19,22,24-25,29H,4-5,8-17,20H2,(H,34,37).
What are the key properties of 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide?
2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide has a molecular weight of 643.08 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 66703118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).