N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide

C23H28N2O2S — CID 20963939

IUPACN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccccc1Cn1cccc1CNS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H28N2O2S/c1-18(2)15-20-10-12-23(13-11-20)28(26,27)24-16-22-9-6-14-25(22)17-21-8-5-4-7-19(21)3/h4-14,18,24H,15-17H2,1-3H3
InChIKeyXRXIEWCGTVHNBT-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.52
Rot. Bonds8

About N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide

N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 20963939) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID20963939
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccccc1Cn1cccc1CNS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H28N2O2S/c1-18(2)15-20-10-12-23(13-11-20)28(26,27)24-16-22-9-6-14-25(22)17-21-8-5-4-7-19(21)3/h4-14,18,24H,15-17H2,1-3H3
InChIKeyXRXIEWCGTVHNBT-UHFFFAOYSA-N
XLogP4.52
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-sulfonamide
CID 20963925
N-[4-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylsulfamoyl]phenyl]propanamide
CID 20963940
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
4-(2-methylpropyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 34050741
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203173
1-acetyl-2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 53086202
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide
CID 20963959
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 53000322
1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951505
N-(3-methylbutyl)-4-[(2-methylphenyl)methylsulfamoyl]benzamide
CID 109060624

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide (CID 20963939) is N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide is Cc1ccccc1Cn1cccc1CNS(=O)(=O)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XRXIEWCGTVHNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-18(2)15-20-10-12-23(13-11-20)28(26,27)24-16-22-9-6-14-25(22)17-21-8-5-4-7-19(21)3/h4-14,18,24H,15-17H2,1-3H3.
What are the key properties of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 396.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 20963939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).