N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide

C26H30ClN3O3S — CID 4677133

IUPACN-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)cc1
InChIInChI=1S/C26H30ClN3O3S/c1-20(31)28-22-13-15-25(16-14-22)34(32,33)30(23-9-3-2-4-10-23)19-24-11-7-17-29(24)18-21-8-5-6-12-26(21)27/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31)
InChIKeyGVJDDZFGUXZLHJ-UHFFFAOYSA-N
MW500.06 g/mol
LogP5.67
Rot. Bonds8

About N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide

N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide (PubChem CID 4677133) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide
PubChem CID4677133
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC NameN-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)cc1
InChIInChI=1S/C26H30ClN3O3S/c1-20(31)28-22-13-15-25(16-14-22)34(32,33)30(23-9-3-2-4-10-23)19-24-11-7-17-29(24)18-21-8-5-6-12-26(21)27/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31)
InChIKeyGVJDDZFGUXZLHJ-UHFFFAOYSA-N
XLogP5.67
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 3498195
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide
CID 42663187
3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
CID 4541062
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(propylamino)acetamide
CID 42768565
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea
CID 3627895
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
CID 3472224
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide (CID 4677133) is N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide?
The InChIKey is GVJDDZFGUXZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-20(31)28-22-13-15-25(16-14-22)34(32,33)30(23-9-3-2-4-10-23)19-24-11-7-17-29(24)18-21-8-5-6-12-26(21)27/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31).
What are the key properties of N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide?
N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide has a molecular weight of 500.06 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4677133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).