(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide

C26H29ClN2O2S — CID 42663187

IUPAC(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C26H29ClN2O2S/c27-26-16-8-7-12-23(26)20-28-18-9-15-25(28)21-29(24-13-5-2-6-14-24)32(30,31)19-17-22-10-3-1-4-11-22/h1,3-4,7-12,15-19,24H,2,5-6,13-14,20-21H2/b19-17+
InChIKeyMVAKVQAVVBDQRJ-HTXNQAPBSA-N
MW469.05 g/mol
LogP6.33
Rot. Bonds8

About (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide

(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide (PubChem CID 42663187) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide
PubChem CID42663187
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC Name(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C26H29ClN2O2S/c27-26-16-8-7-12-23(26)20-28-18-9-15-25(28)21-29(24-13-5-2-6-14-24)32(30,31)19-17-22-10-3-1-4-11-22/h1,3-4,7-12,15-19,24H,2,5-6,13-14,20-21H2/b19-17+
InChIKeyMVAKVQAVVBDQRJ-HTXNQAPBSA-N
XLogP6.33
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[4-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylsulfamoyl]phenyl]acetamide
CID 4677133
(E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6115342
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 3498195
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
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]-N-propan-2-ylcyclobutanecarboxamide
CID 1198569
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-cyclohexyl-2-(propylamino)acetamide
CID 42768565
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
CID 4597621

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide (CID 42663187) is (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1.
What is the InChIKey of (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide?
The InChIKey is MVAKVQAVVBDQRJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c27-26-16-8-7-12-23(26)20-28-18-9-15-25(28)21-29(24-13-5-2-6-14-24)32(30,31)19-17-22-10-3-1-4-11-22/h1,3-4,7-12,15-19,24H,2,5-6,13-14,20-21H2/b19-17+.
What are the key properties of (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide?
(E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide has a molecular weight of 469.05 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylethenesulfonamide is sourced from PubChem (CID 42663187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).