N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide

C28H33Cl2N3O3S — CID 3498195

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
SMILESCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2N3O3S/c1-2-32(37(35,36)26-16-14-23(29)15-17-26)21-28(34)33(24-10-4-3-5-11-24)20-25-12-8-18-31(25)19-22-9-6-7-13-27(22)30/h6-9,12-18,24H,2-5,10-11,19-21H2,1H3
InChIKeyXCCDLVUEJDQXGO-UHFFFAOYSA-N
MW562.56 g/mol
LogP6.22
Rot. Bonds10

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide (PubChem CID 3498195) has the molecular formula C28H33Cl2N3O3S and a molecular weight of 562.56 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
PubChem CID3498195
Molecular FormulaC28H33Cl2N3O3S
Molecular Weight562.56 g/mol
Exact Mass561.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
SMILESCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2N3O3S/c1-2-32(37(35,36)26-16-14-23(29)15-17-26)21-28(34)33(24-10-4-3-5-11-24)20-25-12-8-18-31(25)19-22-9-6-7-13-27(22)30/h6-9,12-18,24H,2-5,10-11,19-21H2,1H3
InChIKeyXCCDLVUEJDQXGO-UHFFFAOYSA-N
XLogP6.22
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 1198569
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 5176645
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 4307810
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(propylamino)acetamide
CID 42768565
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide
CID 4677133
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
CID 42664024

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide (CID 3498195) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide is CCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide?
The InChIKey is XCCDLVUEJDQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3S/c1-2-32(37(35,36)26-16-14-23(29)15-17-26)21-28(34)33(24-10-4-3-5-11-24)20-25-12-8-18-31(25)19-22-9-6-7-13-27(22)30/h6-9,12-18,24H,2-5,10-11,19-21H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide has a molecular weight of 562.56 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide is sourced from PubChem (CID 3498195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).